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

• ChemBase编号: 376695
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-19-10-15(21-13)12-22-8-7-14(11-22)9-20-18(23)16-5-3-4-6-17(16)24-2/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: RMCDYGCFYKFLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.365126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2883728
• LogD (pH = 7.4): 0.28556916
• Log P: 0.78482556
• 摩尔折射率: 93.5515 cm^3
• 极化性: 35.69886 Å^3

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.86