7-(2-methoxyacetamido)-N-(1-methoxypropan-2-yl)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 314755
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC(COC)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(COC)C
• InChI: InChI=1S/C22H26N4O4/c1-14(12-29-3)23-22(28)16-10-17(24-19(27)13-30-4)20-18(11-16)25-21(26(20)2)15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: QPLREICVPMXZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N-(1-methoxypropan-2-yl)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N-(1-methoxypropan-2-yl)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-(2-methoxy-1-methylethyl)-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9903662
• LogD (pH = 7.4): 2.0150993
• Log P: 2.015455
• 摩尔折射率: 125.7206 cm^3
• 极化性: 44.976723 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.98
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6