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

• ChemBase编号: 539483
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1oc2c(c1C)ccc(c2)OC)Cc1nccn1C
• InChI: InChI=1S/C19H23N3O3/c1-5-9-22(12-17-20-8-10-21(17)3)19(23)18-13(2)15-7-6-14(24-4)11-16(15)25-18/h6-8,10-11H,5,9,12H2,1-4H3
• InChIKey: HRZZNLLITSDEFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9397235
• LogD (pH = 7.4): 2.4706295
• Log P: 2.4882889
• 摩尔折射率: 96.2165 cm^3
• 极化性: 37.357994 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6