3-[(3,5-dimethylphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 429923
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(cc(c1)C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H31N3O3/c1-17-12-18(2)14-19(13-17)16-25-9-6-20-23(24(29)26-7-4-5-8-26)21(30-3)15-22(28)27(20)11-10-25/h12-15H,4-11,16H2,1-3H3
• InChIKey: CGDQHBCRVBQPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethylphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(3,5-dimethylphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(3,5-dimethylbenzyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.314038
• LogD (pH = 7.4): 1.4109968
• Log P: 1.9392726
• 摩尔折射率: 121.4223 cm^3
• 极化性: 45.28591 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.55
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3