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

• ChemBase编号: 334219
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C26H30N4O4S/c1-28(16-20-17-35-18-27-20)26(32)25-22-10-12-29(13-14-30(22)24(31)15-23(25)34-3)11-4-5-19-6-8-21(33-2)9-7-19/h4-9,15,17-18H,10-14,16H2,1-3H3/b5-4+
• InChIKey: INAAVOBGJYFDBG-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13192181
• LogD (pH = 7.4): 1.3319044
• Log P: 1.4236146
• 摩尔折射率: 139.8795 cm^3
• 极化性: 52.220383 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.74
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6