N,N-dimethyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 434579
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(C(=O)N(C)C)CCC1)C(=O)COCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(C1CCCN1C(=O)COCc1nc2c([nH]1)cccc2C)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-6-4-7-13-17(12)20-15(19-13)10-25-11-16(23)22-9-5-8-14(22)18(24)21(2)3/h4,6-7,14H,5,8-11H2,1-3H3,(H,19,20)
• InChIKey: GXKBJWNFVFPWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• 别名: N,N-dimethyl-1-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}prolinamide

理论计算性质

JChem

• Acid pKa: 11.701837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43687844
• LogD (pH = 7.4): 0.5742922
• Log P: 0.57640797
• 摩尔折射率: 93.5905 cm^3
• 极化性: 37.203526 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.66
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5