N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 625537
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1sc(nc1C)C(C)C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H22N4O2S/c1-10(2)17-20-11(3)15(25-17)16(23)19-9-12-6-7-13-14(8-12)22(5)18(24)21(13)4/h6-8,10H,9H2,1-5H3,(H,19,23)
• InChIKey: XNJVRTXKMRFYNQ-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]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3233294
• LogD (pH = 7.4): 2.323386
• Log P: 2.323387
• 摩尔折射率: 98.0404 cm^3
• 极化性: 36.738636 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4