N-[1-ethyl-7-(2-ethylpiperidine-1-carbonyl)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase编号: 346165
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(c2c(C(=O)N3C(CC)CCCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1CC)CC)c1cccnc1
• InChI: InChI=1S/C25H31N5O3/c1-4-19-10-6-7-12-30(19)25(32)20-13-18(27-22(31)16-33-3)14-21-23(20)29(5-2)24(28-21)17-9-8-11-26-15-17/h8-9,11,13-15,19H,4-7,10,12,16H2,1-3H3,(H,27,31)
• InChIKey: DGNBLSIVDPDRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-ethyl-7-(2-ethylpiperidine-1-carbonyl)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC传统名: N-[1-ethyl-7-(2-ethylpiperidine-1-carbonyl)-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-[1-ethyl-7-[(2-ethyl-1-piperidinyl)carbonyl]-2-(3-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.3729725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7723465
• LogD (pH = 7.4): 2.7977924
• Log P: 2.7981308
• 摩尔折射率: 138.8315 cm^3
• 极化性: 50.031513 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4