N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 771371
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)c1oc2c(c1C)cc(cc2)CCC)Cc1ccco1
• InChI: InChI=1S/C20H23NO4/c1-3-5-15-7-8-18-17(12-15)14(2)19(25-18)20(23)21(9-10-22)13-16-6-4-11-24-16/h4,6-8,11-12,22H,3,5,9-10,13H2,1-2H3
• InChIKey: RJADCLHADKWEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.572732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3609607
• LogD (pH = 7.4): 3.3609607
• Log P: 3.3609607
• 摩尔折射率: 96.2286 cm^3
• 极化性: 37.353428 Å^3
• 极化表面积: 66.82 Å^2