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

• ChemBase编号: 326973
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H28N2O4S/c1-17-4-5-19(12-18(17)2)14-26-8-6-21-24(25(29)30-3)22(13-23(28)27(21)10-9-26)31-15-20-7-11-32-16-20/h4-5,7,11-13,16H,6,8-10,14-15H2,1-3H3
• InChIKey: ICUZDXOPDYRATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-dimethylphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,4-dimethylphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethylbenzyl)-7-oxo-9-(3-thienylmethoxy)-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): 1.4197938
• LogD (pH = 7.4): 3.167495
• Log P: 3.777208
• 摩尔折射率: 128.7532 cm^3
• 极化性: 48.293873 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.51
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6