N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 593172
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C(n1c(ncc1)C(C)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)17-20-8-9-24(17)13(3)18(25)21-11-14-6-7-15-16(10-14)23(5)19(26)22(15)4/h6-10,12-13H,11H2,1-5H3,(H,21,25)
• InChIKey: CLMCVRNBWDGJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.965802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94445485
• LogD (pH = 7.4): 1.7625301
• Log P: 1.8951552
• 摩尔折射率: 99.6302 cm^3
• 极化性: 37.876553 Å^3
• 极化表面积: 70.47 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: 1.1
• LOG S: -2.73
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 5