1-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 579569
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)COC)CCN(Cc2cc(c(c(c2)OC)OC)Cl)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C17H25ClN2O4/c1-22-12-16(21)20-6-4-5-19(7-8-20)11-13-9-14(18)17(24-3)15(10-13)23-2/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: YXYIJBSPFCJIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(3-chloro-4,5-dimethoxybenzyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.102731794
• LogD (pH = 7.4): 1.1091423
• Log P: 1.1631968
• 摩尔折射率: 93.972 cm^3
• 极化性: 36.567253 Å^3
• 极化表面积: 51.24 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: 1.85
• LOG S: -3.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6