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

• ChemBase编号: 832343
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(c(c1)C)O)C
• InChI: InChI=1S/C20H32N2O/c1-15(2)19-14-21(9-4-10-22(19)13-17-5-6-17)12-18-7-8-20(23)16(3)11-18/h7-8,11,15,17,19,23H,4-6,9-10,12-14H2,1-3H3
• InChIKey: DKIIYDPDJVCPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.730284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08454283
• LogD (pH = 7.4): 1.0525737
• Log P: 2.9902766
• 摩尔折射率: 97.8947 cm^3
• 极化性: 38.264603 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.05
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5