2-methoxy-N-(7-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 358029
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCn2c(C1C)ccc2)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-19-24-9-6-11-30(24)13-14-32(19)27(34)22-15-21(29-25(33)17-35-2)16-23-26(22)31(18-28-23)12-10-20-7-4-3-5-8-20/h3-9,11,15-16,18-19H,10,12-14,17H2,1-2H3,(H,29,33)
• InChIKey: CLQGGVQEPBQXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(7-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: 2-methoxy-N-(7-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(2-phenylethyl)-1,3-benzodiazol-5-yl)acetamide
• 别名: 2-methoxy-N-[7-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.374069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.984717
• LogD (pH = 7.4): 3.0500565
• Log P: 3.05098
• 摩尔折射率: 136.0164 cm^3
• 极化性: 51.949448 Å^3

Provided by Chembridge

• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.68