5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methylphenol

• ChemBase编号: 822972
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-6-7-16)20(24)17-8-5-15(3)19(23)11-17/h5,8,11,14,16,18,23H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: JWTRGDFZICTUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methylphenol
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.946526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1044491
• LogD (pH = 7.4): 1.4291496
• Log P: 2.6593459
• 摩尔折射率: 98.2238 cm^3
• 极化性: 37.697067 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4