N-[2-(dimethylamino)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 315515
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCN(C)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H27N5O3/c1-26(2)11-10-23-22(29)16-12-17(24-19(28)14-30-4)20-18(13-16)25-21(27(20)3)15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,29)(H,24,28)
• InChIKey: AEVHXYWYDRTNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.540038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2485331
• LogD (pH = 7.4): 0.5249476
• Log P: 1.6645
• 摩尔折射率: 128.2774 cm^3
• 极化性: 45.814552 Å^3
• 极化表面积: 88.49 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: 2.66
• LOG S: -3.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6