N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 767314
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H19N3O2/c1-12-3-6-15-13(9-12)10-16(23-15)18(22)21(14-4-5-14)11-17-19-7-8-20(17)2/h3,6-10,14H,4-5,11H2,1-2H3
• InChIKey: POMWSJQZGYHSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.683774
• LogD (pH = 7.4): 2.2145452
• Log P: 2.2321942
• 摩尔折射率: 87.6919 cm^3
• 极化性: 34.112434 Å^3
• 极化表面积: 51.27 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: 2.05
• LOG S: -3.21
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4