5-(2-methoxyacetamido)-N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 598647
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n1(c(nc2c1c(C(=O)N(CCC1OCCCC1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CCC1CCCCO1)C)C)c1ccncc1
• InChI: InChI=1S/C25H31N5O4/c1-29(12-9-19-6-4-5-13-34-19)25(32)20-14-18(27-22(31)16-33-3)15-21-23(20)30(2)24(28-21)17-7-10-26-11-8-17/h7-8,10-11,14-15,19H,4-6,9,12-13,16H2,1-3H3,(H,27,31)
• InChIKey: SVDIRGZHAZCGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N,1-dimethyl-2-(4-pyridinyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.37318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5399059
• LogD (pH = 7.4): 1.5745178
• Log P: 1.5749766
• 摩尔折射率: 140.7192 cm^3
• 极化性: 50.72159 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.88
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7