4-[(dimethylamino)methyl]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azepan-4-ol

• ChemBase编号: 632255
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-16-7-6-15(25-4)12-17(16)26-18(14)19(23)22-10-5-8-20(24,9-11-22)13-21(2)3/h6-7,12,24H,5,8-11,13H2,1-4H3
• InChIKey: SGBZAWINUHRVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.3695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7916296
• LogD (pH = 7.4): -0.28287408
• Log P: 1.4839483
• 摩尔折射率: 101.4304 cm^3
• 极化性: 39.816154 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4