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

• ChemBase编号: 379799
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2c(ccc(c2)O)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1ccc(cc1CN1CCCN(C(C1)C(C)C)CC1CC1)O
• InChI: InChI=1S/C20H32N2O2/c1-15(2)19-14-21(9-4-10-22(19)12-16-5-6-16)13-17-11-18(23)7-8-20(17)24-3/h7-8,11,15-16,19,23H,4-6,9-10,12-14H2,1-3H3
• InChIKey: VEMDILAJLNVBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.66099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17338239
• LogD (pH = 7.4): 0.50377065
• Log P: 2.419317
• 摩尔折射率: 99.3167 cm^3
• 极化性: 38.992733 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6