N-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 779111
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)19-11-17(23-28-19)21(26)24-8-7-14-5-6-16(10-15(14)12-24)22-20(25)18-4-3-9-27-18/h5-6,10-11,13,18H,3-4,7-9,12H2,1-2H3,(H,22,25)
• InChIKey: WSJZJHOKCPSYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(5-isopropylisoxazol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5543947
• LogD (pH = 7.4): 2.554393
• Log P: 2.5543947
• 摩尔折射率: 106.67 cm^3
• 极化性: 39.395752 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.37
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4