3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 326853
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OCCO)ccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscc1)C)OC
• InChI: InChI=1S/C26H31N3O5S/c1-27(16-20-7-13-35-18-20)26(32)25-22-6-8-28(9-10-29(22)24(31)15-23(25)33-2)17-19-4-3-5-21(14-19)34-12-11-30/h3-5,7,13-15,18,30H,6,8-12,16-17H2,1-2H3
• InChIKey: WISPFOFZOKGKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[3-(2-hydroxyethoxy)benzyl]-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5721669
• LogD (pH = 7.4): 0.93738335
• Log P: 1.1637741
• 摩尔折射率: 138.2728 cm^3
• 极化性: 52.05117 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.59
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8