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

• ChemBase编号: 653031
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)9-17(19(21)25)22-20(26)18-10-16(27-23-18)12-24-8-7-14-5-3-4-6-15(14)11-24/h3-6,10,13,17H,7-9,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1
• InChIKey: MLGXQVFVRDTDHB-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.290255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63580006
• LogD (pH = 7.4): 1.8278618
• Log P: 1.9176325
• 摩尔折射率: 103.5198 cm^3
• 极化性: 39.104286 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.22
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6