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

• ChemBase编号: 359581
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cc(no1)CNC(=O)C1N(Cc2c(C1)cccc2)C)c1occc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H19N3O3/c1-22-12-14-6-3-2-5-13(14)9-16(22)19(23)20-11-15-10-18(25-21-15)17-7-4-8-24-17/h2-8,10,16H,9,11-12H2,1H3,(H,20,23)
• InChIKey: MEYISSMVHQDQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69073826
• LogD (pH = 7.4): 1.7896116
• Log P: 1.8591677
• 摩尔折射率: 93.3961 cm^3
• 极化性: 36.78574 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 4