N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 820657
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(CNC(=O)C2CC2)(O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCCC(CC1)(O)CNC(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c1-15-4-7-19-18(12-15)16(2)20(27-19)13-24-10-3-8-22(26,9-11-24)14-23-21(25)17-5-6-17/h4,7,12,17,26H,3,5-6,8-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: CMQGJHIVXKCCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxy-4-azepanyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.328165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7093162
• LogD (pH = 7.4): 0.77748615
• Log P: 2.58146
• 摩尔折射率: 106.453 cm^3
• 极化性: 42.22685 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5