4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 627520
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: N1(C(=O)CCN(Cc2c(ccc(c2)C)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C22H25ClN2O3/c1-15-3-4-16(2)17(9-15)12-24-6-5-22(26)25(8-7-24)13-18-10-20-21(11-19(18)23)28-14-27-20/h3-4,9-11H,5-8,12-14H2,1-2H3
• InChIKey: RDSCNJWSZAUWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2,5-dimethylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.605324
• LogD (pH = 7.4): 3.3700027
• Log P: 4.0771174
• 摩尔折射率: 110.298 cm^3
• 极化性: 42.676453 Å^3
• 极化表面积: 42.01 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: 4.75
• LOG S: -1.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4