methyl 3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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: 754246
• 分子式: C23H27ClN4O4S
• 平均质量: 491.00288
• 单一同位素质量: 490.14415404
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)C)Cl)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H27ClN4O4S/c1-15-17(22(24)26(2)25-15)14-27-8-6-18-21(23(30)31-3)19(13-20(29)28(18)10-9-27)32-11-7-16-5-4-12-33-16/h4-5,12-13H,6-11,14H2,1-3H3
• InChIKey: MGBROKNETJUULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-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-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92242545
• LogD (pH = 7.4): 1.9865009
• Log P: 2.0497515
• 摩尔折射率: 141.6211 cm^3
• 极化性: 48.853397 Å^3
• 极化表面积: 76.9 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: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.42
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7