5-(2-methoxyacetamido)-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 817983
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: n1(c(nc2c1c(C(=O)NCC(N1CCOCC1)(C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc(C(=O)NCC(N2CCOCC2)(C)C)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C25H32N6O4/c1-25(2,31-9-11-35-12-10-31)16-27-24(33)19-13-18(28-21(32)15-34-4)14-20-22(19)30(3)23(29-20)17-5-7-26-8-6-17/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,27,33)(H,28,32)
• InChIKey: JUNPWGPWVSMICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.30139476
• LogD (pH = 7.4): 0.8515581
• Log P: 0.9254788
• 摩尔折射率: 144.252 cm^3
• 极化性: 52.249435 Å^3
• 极化表面积: 110.61 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: 8
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 7