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

• ChemBase编号: 856156
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H30N2O3/c1-14(2)17-13-22(10-4-9-21(17)12-15-5-6-15)20(24)16-7-8-19(25-3)18(23)11-16/h7-8,11,14-15,17,23H,4-6,9-10,12-13H2,1-3H3
• InChIKey: KRQOJJADWFIOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.987488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56073415
• LogD (pH = 7.4): 0.780333
• Log P: 2.0336452
• 摩尔折射率: 99.6458 cm^3
• 极化性: 38.449963 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: 2.96
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5