3-[(6-chloro-2H-1,3-benzodioxol-5-yl)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: 391154
• 分子式: C23H26ClN3O5
• 平均质量: 459.92264
• 单一同位素质量: 459.15609863
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H26ClN3O5/c1-30-20-12-21(28)27-9-8-25(13-15-10-18-19(11-16(15)24)32-14-31-18)7-4-17(27)22(20)23(29)26-5-2-3-6-26/h10-12H,2-9,13-14H2,1H3
• InChIKey: BCTDTZWQJDANEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)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-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30272117
• LogD (pH = 7.4): 1.1086875
• Log P: 1.1397079
• 摩尔折射率: 121.9116 cm^3
• 极化性: 46.161793 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.86
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3