N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 547907
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1occc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O4/c1-25-14-8-11-5-6-23(10-12(11)9-15(14)26-2)18(24)20-17-19-16(21-22-17)13-4-3-7-27-13/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,20,21,22,24)
• InChIKey: KSOWQLRQJJACGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 6.849716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6142328
• LogD (pH = 7.4): 2.0159886
• Log P: 2.6326776
• 摩尔折射率: 110.3765 cm^3
• 极化性: 37.07008 Å^3
• 极化表面积: 105.51 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: 2
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 4