2-methoxy-N-[1-methyl-7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 389602
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: n1(c(nc2c1c(C(=O)N1CC=C(CC1)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(=CC1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C28H27N5O3/c1-32-26-23(28(35)33-14-10-20(11-15-33)19-6-4-3-5-7-19)16-22(30-25(34)18-36-2)17-24(26)31-27(32)21-8-12-29-13-9-21/h3-10,12-13,16-17H,11,14-15,18H2,1-2H3,(H,30,34)
• InChIKey: ZFMKGOYUHYCEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-methyl-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-7-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.373005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7773273
• LogD (pH = 7.4): 2.8116548
• Log P: 2.8121097
• 摩尔折射率: 150.4797 cm^3
• 极化性: 53.93863 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5