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

• ChemBase编号: 541467
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(c(O)ccc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)18-13-22(11-5-10-21(18)12-16-8-9-16)20(24)17-6-4-7-19(23)15(17)3/h4,6-7,14,16,18,23H,5,8-13H2,1-3H3
• InChIKey: JLFQAYAGTBYVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.999931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10388297
• LogD (pH = 7.4): 1.4284021
• Log P: 2.6883926
• 摩尔折射率: 98.2238 cm^3
• 极化性: 37.698013 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