N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 624366
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: N1(C(C(=O)NCc2oc(cc2)c2ccc(cc2)F)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN2O2/c1-25-14-17-5-3-2-4-16(17)12-20(25)22(26)24-13-19-10-11-21(27-19)15-6-8-18(23)9-7-15/h2-11,20H,12-14H2,1H3,(H,24,26)
• InChIKey: DTWIARXMEAVIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.793225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3670847
• LogD (pH = 7.4): 3.482986
• Log P: 3.5558524
• 摩尔折射率: 102.6927 cm^3
• 极化性: 40.434883 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.82
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4