N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 450948
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO4/c1-13-8-16-10-15(3-7-18(16)26-13)21(23)22(17-4-5-17)11-14-2-6-19-20(9-14)25-12-24-19/h2-3,6-10,17H,4-5,11-12H2,1H3
• InChIKey: DXWNVJOISLZTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.443194
• LogD (pH = 7.4): 3.4431942
• Log P: 3.4431942
• 摩尔折射率: 96.5113 cm^3
• 极化性: 37.989876 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4