N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

• ChemBase编号: 315669
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C18H24N4O2/c1-2-22-10-8-19-17(22)13-21-9-7-14(12-21)11-20-18(24)15-3-5-16(23)6-4-15/h3-6,8,10,14,23H,2,7,9,11-13H2,1H3,(H,20,24)
• InChIKey: LHRYIMNKGAQAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.5103855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67166567
• LogD (pH = 7.4): 0.77239335
• Log P: 0.8754229
• 摩尔折射率: 94.123 cm^3
• 极化性: 35.622097 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.25
• LOG S: -2.08
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6