N'-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]butanediamide

• ChemBase编号: 539167
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)CCC(=O)NC1CCCCCC1)C
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-9-10-17-18(13-15)24-19(23-17)14-25(2)21(27)12-11-20(26)22-16-7-5-3-4-6-8-16/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: LHVBZADXCXWVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]succinamide
• 别名: N'-cycloheptyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.73968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2278104
• LogD (pH = 7.4): 2.494905
• Log P: 2.4998183
• 摩尔折射率: 105.378 cm^3
• 极化性: 42.033615 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6