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

• ChemBase编号: 735572
• 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)NCC1(CC1)Cn1cncc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H21N3O3/c1-13-15-4-3-14(24-2)9-16(15)25-17(13)18(23)21-10-19(5-6-19)11-22-8-7-20-12-22/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,21,23)
• InChIKey: XNQLUALAAGMUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.107654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4249322
• LogD (pH = 7.4): 1.889182
• Log P: 1.9572728
• 摩尔折射率: 94.0191 cm^3
• 极化性: 36.713 Å^3
• 极化表面积: 69.29 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: 1
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6