1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 850385
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc2c(OCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C18H26N2O3/c1-19(2)13-18(22)7-3-9-20(10-8-18)17(21)15-4-5-16-14(12-15)6-11-23-16/h4-5,12,22H,3,6-11,13H2,1-2H3
• InChIKey: NAASRAJAOQRTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3442872
• LogD (pH = 7.4): -0.8355315
• Log P: 0.931291
• 摩尔折射率: 90.9802 cm^3
• 极化性: 34.705544 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3