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

• ChemBase编号: 635625
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2CN1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-24-13-17-6-4-3-5-16(17)11-20(24)21(26)25(2)14-18-12-19(23-27-18)15-7-9-22-10-8-15/h3-10,12,20H,11,13-14H2,1-2H3
• InChIKey: FQVXTFWYQPVXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86889994
• LogD (pH = 7.4): 2.0282464
• Log P: 2.109303
• 摩尔折射率: 103.8952 cm^3
• 极化性: 40.85716 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4