N-cyclohexyl-3-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}propanamide

• ChemBase编号: 708095
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN(CCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-22(13-12-19(24)20-15-8-4-3-5-9-15)14-18-21-16-10-6-7-11-17(16)23(18)2/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,20,24)
• InChIKey: XSJXKYCJYCBLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.833197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43525636
• LogD (pH = 7.4): 2.071908
• Log P: 2.4287434
• 摩尔折射率: 96.252 cm^3
• 极化性: 38.68805 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6