1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 733116
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N1(C(=O)CCN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)CC1CCCCC1
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C21H31ClN2O3/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-9-8-21(25)24(11-10-23)14-16-6-4-3-5-7-16/h12-13,16H,3-11,14-15H2,1-2H3
• InChIKey: KDLUENKBBSSFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-5-one
• 别名: 1-(2-chloro-4,5-dimethoxybenzyl)-4-(cyclohexylmethyl)-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): 2.6365347
• LogD (pH = 7.4): 3.4681573
• Log P: 3.5015087
• 摩尔折射率: 108.5075 cm^3
• 极化性: 42.452824 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -2.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4