5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 768398
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H32N2O2/c1-15(2)18-14-21(9-4-10-22(18)13-16-5-6-16)12-17-7-8-20(24-3)19(23)11-17/h7-8,11,15-16,18,23H,4-6,9-10,12-14H2,1-3H3
• InChIKey: LPKQHJZJPXKNMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2267558
• LogD (pH = 7.4): 0.44819695
• Log P: 2.3732493
• 摩尔折射率: 99.3167 cm^3
• 极化性: 38.994972 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: 2.91
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6