9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 426639
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1c(OC)cccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H31N5O5/c1-18-20(28-36-27-18)17-29(2)26(33)25-21-11-13-30(14-15-31(21)24(32)16-23(25)35-4)12-7-9-19-8-5-6-10-22(19)34-3/h5-10,16H,11-15,17H2,1-4H3/b9-7+
• InChIKey: UBCNXVXTTLNRLN-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.62316954
• LogD (pH = 7.4): 0.4245382
• Log P: 0.48503724
• 摩尔折射率: 139.6332 cm^3
• 极化性: 51.344555 Å^3
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.2
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6