2-(3-chloro-4-hydroxyphenyl)-1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 826062
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(CN(C(=O)Cc2cc(c(cc2)O)Cl)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H29ClN2O2/c1-14(2)18-13-23(9-3-8-22(18)12-15-4-5-15)20(25)11-16-6-7-19(24)17(21)10-16/h6-7,10,14-15,18,24H,3-5,8-9,11-13H2,1-2H3
• InChIKey: XORWZULQRBCMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]ethanone
• 别名: 2-chloro-4-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.897174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28234673
• LogD (pH = 7.4): 1.701545
• Log P: 2.2190692
• 摩尔折射率: 102.0388 cm^3
• 极化性: 39.8727 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5