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

• ChemBase编号: 490268
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-6-7-16)20(24)17-11-15(3)5-8-19(17)23/h5,8,11,14,16,18,23H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: WANHQSXWUUGMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.364544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8127148
• LogD (pH = 7.4): 2.2309988
• Log P: 3.0622344
• 摩尔折射率: 98.2238 cm^3
• 极化性: 37.697735 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: 3.46
• LOG S: -3.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4