methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 583124
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cscc1)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C24H27N3O4S/c1-30-24(29)23-20-6-9-26(16-19-7-13-32-17-19)10-11-27(20)22(28)14-21(23)31-12-3-5-18-4-2-8-25-15-18/h2,4,7-8,13-15,17H,3,5-6,9-12,16H2,1H3
• InChIKey: GBKPWRILJLRXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(3-pyridinyl)propoxy]-3-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0038205322
• LogD (pH = 7.4): 1.9113655
• Log P: 2.2659228
• 摩尔折射率: 125.8699 cm^3
• 极化性: 47.491592 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8