N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 761166
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N3O4/c1-21(17-11-25-12-18(17)23)19(24)16-8-15(26-20-16)10-22-7-6-13-4-2-3-5-14(13)9-22/h2-5,8,17-18,23H,6-7,9-12H2,1H3/t17-,18-/m0/s1
• InChIKey: KJLLGSZEQVNLJB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4228359
• LogD (pH = 7.4): 0.7686924
• Log P: 0.8583252
• 摩尔折射率: 97.0494 cm^3
• 极化性: 36.661144 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.98
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4