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

• ChemBase编号: 428486
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(=CC1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C30H30N4O3/c1-37-20-28(35)32-25-18-26(30(36)33-16-13-24(14-17-33)23-10-6-3-7-11-23)29-27(19-25)31-21-34(29)15-12-22-8-4-2-5-9-22/h2-11,13,18-19,21H,12,14-17,20H2,1H3,(H,32,35)
• InChIKey: ASHGTWCDDSMPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9511528
• LogD (pH = 7.4): 4.0172114
• Log P: 4.018146
• 摩尔折射率: 146.9026 cm^3
• 极化性: 55.93304 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.92
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7