2-chloro-4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase编号: 485390
• 分子式: C19H29ClN2O
• 平均质量: 336.89936
• 单一同位素质量: 336.19684124
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H29ClN2O/c1-14(2)18-13-21(8-3-9-22(18)12-15-4-5-15)11-16-6-7-19(23)17(20)10-16/h6-7,10,14-15,18,23H,3-5,8-9,11-13H2,1-2H3
• InChIKey: CYJPZVRURVGRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.846798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79772013
• LogD (pH = 7.4): 2.2857535
• Log P: 2.8229275
• 摩尔折射率: 97.6583 cm^3
• 极化性: 38.349377 Å^3
• 极化表面积: 26.71 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: 3.76
• LOG S: -3.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5