N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 689437
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-11-14-7-6-13(24-3)10-15(14)25-17(11)19(23)21-16(12-4-5-12)18-20-8-9-22(18)2/h6-10,12,16H,4-5H2,1-3H3,(H,21,23)
• InChIKey: OMCVCMWLFKDRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8713701
• LogD (pH = 7.4): 2.362956
• Log P: 2.377816
• 摩尔折射率: 93.7345 cm^3
• 极化性: 36.63094 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5