3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 711554
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O/c1-24-19-8-3-2-7-18(19)23-20(24)14-25-10-9-16(13-25)11-15-5-4-6-17(12-15)21(22)26/h2-8,12,16H,9-11,13-14H2,1H3,(H2,22,26)
• InChIKey: XYVXLCUGBYGDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.607195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.043902725
• LogD (pH = 7.4): 1.8156638
• Log P: 2.6975265
• 摩尔折射率: 103.5219 cm^3
• 极化性: 40.62631 Å^3
• 极化表面积: 64.15 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: 3.22
• LOG S: -4.49
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5