N-{2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 839958
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(n[nH]c1C)CCC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-21-18(24-23-13)6-7-19(26)25-9-8-14-4-5-16(11-15(14)12-25)22-20(27)17-3-2-10-28-17/h4-5,11,17H,2-3,6-10,12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: YWBWAGXTEVJQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.131163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2393304
• LogD (pH = 7.4): 1.2323524
• Log P: 1.2401258
• 摩尔折射率: 107.0184 cm^3
• 极化性: 39.540905 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.11
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5