9-methoxy-3-{[4-(propan-2-yloxy)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 345713
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H33N3O4/c1-18(2)32-20-8-6-19(7-9-20)17-26-13-10-21-24(25(30)27-11-4-5-12-27)22(31-3)16-23(29)28(21)15-14-26/h6-9,16,18H,4-5,10-15,17H2,1-3H3
• InChIKey: MZPFGNFPZDHDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[4-(propan-2-yloxy)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(4-isopropoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(4-isopropoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20479631
• LogD (pH = 7.4): 1.3030123
• Log P: 1.5281415
• 摩尔折射率: 126.9705 cm^3
• 极化性: 47.96069 Å^3
• 极化表面积: 62.32 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: 2.41
• LOG S: -3.21
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4