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

• ChemBase编号: 666116
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N3O2/c21-16(15-9-13-3-1-2-4-14(13)22-15)19-10-17(5-6-17)11-20-8-7-18-12-20/h1-4,7-8,12,15H,5-6,9-11H2,(H,19,21)
• InChIKey: WNPLOPSPQNSVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90463156
• LogD (pH = 7.4): 1.3688812
• Log P: 1.436972
• 摩尔折射率: 82.1426 cm^3
• 极化性: 31.896471 Å^3
• 极化表面积: 56.15 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: 0.59
• LOG S: -1.87
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5