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

• ChemBase编号: 419806
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H32N2O4/c1-17-8-9-19(14-18(17)2)16-26-11-10-21-24(25(29)30-3)22(31-20-6-4-5-7-20)15-23(28)27(21)13-12-26/h8-9,14-15,20H,4-7,10-13,16H2,1-3H3
• InChIKey: VMMILOSNEKLDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[(3,4-dimethylphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[(3,4-dimethylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(3,4-dimethylbenzyl)-7-oxo-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): 1.2695806
• LogD (pH = 7.4): 3.0172818
• Log P: 3.6269948
• 摩尔折射率: 123.448 cm^3
• 极化性: 46.684597 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.54
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5