9-methoxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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: 397912
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H29N5O5/c1-17-19(28-35-27-17)16-26-25(32)24-20-10-12-29(13-14-30(20)23(31)15-22(24)34-3)11-6-8-18-7-4-5-9-21(18)33-2/h4-9,15H,10-14,16H2,1-3H3,(H,26,32)/b8-6+
• InChIKey: GOHXCSOHEOAVQR-SOFGYWHQSA-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-[(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-[(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-[(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

• Acid pKa: 13.349499
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.84684515
• LogD (pH = 7.4): 0.20086166
• Log P: 0.26136118
• 摩尔折射率: 134.7365 cm^3
• 极化性: 49.509335 Å^3
• 极化表面积: 110.03 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: 1
• Log P: 2.06
• LOG S: -3.72
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 6