methyl 7-oxo-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 336083
• 分子式: C25H27N3O6S
• 平均质量: 497.56338
• 单一同位素质量: 497.1620566
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H27N3O6S/c1-32-25(31)22-18-6-9-27(24(30)23-17-4-2-3-5-19(17)34-26-23)10-11-28(18)21(29)14-20(22)33-12-7-16-8-13-35-15-16/h8,13-15H,2-7,9-12H2,1H3
• InChIKey: NQHCKNNXWMLOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-9-[2-(3-thienyl)ethoxy]-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): 2.3623657
• LogD (pH = 7.4): 2.3623657
• Log P: 2.3623657
• 摩尔折射率: 132.3386 cm^3
• 极化性: 48.609543 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.41
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6