N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-carboxamide

• ChemBase编号: 319464
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc2c1oc(c2)C)CCN(C)C
• InChI: InChI=1S/C16H22N2O3/c1-12-11-13-5-4-6-14(15(13)21-12)16(20)18(9-10-19)8-7-17(2)3/h4-6,11,19H,7-10H2,1-3H3
• InChIKey: MNZFZQMGKDHCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5735655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8957901
• LogD (pH = 7.4): -0.14039844
• Log P: 0.95846546
• 摩尔折射率: 83.232 cm^3
• 极化性: 32.499046 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.06
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6