N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 406363
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C18H19N3O2/c1-11-3-6-15-12(2)17(23-16(15)7-11)18(22)20-9-14-8-19-10-21(14)13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3,(H,20,22)
• InChIKey: AGIXPQNNCCWCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.058561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8991097
• LogD (pH = 7.4): 2.3380568
• Log P: 2.3687744
• 摩尔折射率: 88.3869 cm^3
• 极化性: 34.032726 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4