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

• ChemBase编号: 734121
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: N1(C(=O)CCN(Cc2ccc(cc2)CC)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCc1ccc(cc1)CN1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-2-16-3-5-17(6-4-16)13-24-8-7-22(26)25(10-9-24)14-18-11-20-21(12-19(18)23)28-15-27-20/h3-6,11-12H,2,7-10,13-15H2,1H3
• InChIKey: HRYUAUIHCHHZQJ-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-[(4-ethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-ethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylbenzyl)-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): 1.8575124
• LogD (pH = 7.4): 3.5534678
• Log P: 4.0082645
• 摩尔折射率: 109.8578 cm^3
• 极化性: 42.75212 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -2.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4