2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 544221
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1C(=O)NCCCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C19H25N5O3/c1-14-22-24(13-17(25)21-16-9-5-6-11-20-18(16)26)19(27)23(14)12-10-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,20,26)(H,21,25)/t16-/m0/s1
• InChIKey: DGSKSXSFWHDNIZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.385656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75238395
• LogD (pH = 7.4): 0.75238
• Log P: 0.75238395
• 摩尔折射率: 99.8209 cm^3
• 极化性: 38.340523 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.25
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6