N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 419381
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H24N2O4/c1-12-14-5-4-13(23-2)10-15(14)24-16(12)17(21)20-11-18(22)6-3-8-19-9-7-18/h4-5,10,19,22H,3,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: LNTOVRKTNHDLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.283013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3297198
• LogD (pH = 7.4): -1.4807558
• Log P: 0.8772244
• 摩尔折射率: 91.239 cm^3
• 极化性: 36.13532 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.04
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4