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

• ChemBase编号: 417966
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)CC1CC1
• InChI: InChI=1S/C21H26N2O4S/c1-26-21(25)20-17-6-8-22(14-15-4-5-15)9-10-23(17)19(24)13-18(20)27-11-7-16-3-2-12-28-16/h2-3,12-13,15H,4-11,14H2,1H3
• InChIKey: CCSIXSYBDNHNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclopropylmethyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclopropylmethyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclopropylmethyl)-7-oxo-9-[2-(2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10083042
• LogD (pH = 7.4): 1.6412437
• Log P: 2.22757
• 摩尔折射率: 110.6497 cm^3
• 极化性: 41.761894 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.38
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7