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

• ChemBase编号: 477356
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H30N2O3/c1-14(2)18-13-22(10-4-9-21(18)12-15-5-6-15)20(24)17-8-7-16(25-3)11-19(17)23/h7-8,11,14-15,18,23H,4-6,9-10,12-13H2,1-3H3
• InChIKey: AEEFFSPNRNQVHV-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]-5-methoxyphenol
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-5-methoxyphenol
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 7.9485793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23439568
• LogD (pH = 7.4): 1.7161914
• Log P: 2.2387152
• 摩尔折射率: 99.6458 cm^3
• 极化性: 38.45052 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5