N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 382398
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H]1[C@H](NC3CCCCCC3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C20H28N4O/c1-13-21-18-9-8-14(12-19(18)22-13)20(25)24-17-11-10-16(17)23-15-6-4-2-3-5-7-15/h8-9,12,15-17,23H,2-7,10-11H2,1H3,(H,21,22)(H,24,25)/t16-,17+/m1/s1
• InChIKey: BLTYYZMTMSQLEC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214609
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6465917
• LogD (pH = 7.4): 0.32593134
• Log P: 2.8616524
• 摩尔折射率: 98.6053 cm^3
• 极化性: 39.58044 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4