2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-7-carboxamide

• ChemBase编号: 653219
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(C(=O)NCC3(Cn4c(ncc4)C)CC3)cccc2cc(o1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N3O2/c1-13-10-15-4-3-5-16(17(15)24-13)18(23)21-11-19(6-7-19)12-22-9-8-20-14(22)2/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,23)
• InChIKey: GRLSCGGQWVVDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-7-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-7-carboxamide
• 别名: 2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.385261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.991794
• LogD (pH = 7.4): 1.7607894
• Log P: 2.0041475
• 摩尔折射率: 92.2276 cm^3
• 极化性: 35.956013 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.34
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5