(2S)-3-methyl-2-{[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}butanamide

• ChemBase编号: 743961
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)17(18(20)24)21-19(25)16-9-15(26-22-16)11-23-8-7-13-5-3-4-6-14(13)10-23/h3-6,9,12,17H,7-8,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t17-/m0/s1
• InChIKey: HIVRWFKKAZIYAQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}butanamide
• IUPAC传统名: (2S)-2-{[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanamide
• 别名: N~2~-{[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-3-isoxazolyl]carbonyl}-L-valinamide

理论计算性质

JChem

• Acid pKa: 12.287286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.269189
• LogD (pH = 7.4): 1.4612476
• Log P: 1.5510175
• 摩尔折射率: 98.8418 cm^3
• 极化性: 37.268105 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.1
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5