N-cyclopropyl-3,6,7-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 450566
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(C(=O)N(C2CC2)Cc2ccncc2)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H22N2O2/c1-13-4-7-18-15(3)20(25-19(18)14(13)2)21(24)23(17-5-6-17)12-16-8-10-22-11-9-16/h4,7-11,17H,5-6,12H2,1-3H3
• InChIKey: CQSWHQMDBVNESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,6,7-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopropyl-3,6,7-trimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: N-cyclopropyl-3,6,7-trimethyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7533948
• LogD (pH = 7.4): 3.8613727
• Log P: 3.862992
• 摩尔折射率: 98.4389 cm^3
• 极化性: 38.177418 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4