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

• ChemBase编号: 638058
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-19-10-16(21-13)12-22-8-7-14(11-22)9-20-18(24)17(23)15-5-3-2-4-6-15/h2-6,10,14H,7-9,11-12H2,1H3,(H,19,21)(H,20,24)
• InChIKey: AFNBITHCJFNHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7888954
• LogD (pH = 7.4): 0.57057565
• Log P: 0.8021556
• 摩尔折射率: 92.0298 cm^3
• 极化性: 35.286102 Å^3
• 极化表面积: 78.09 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: -0.09
• LOG S: -2.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6