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

• ChemBase编号: 725611
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(C(=O)NCc2cc(no2)CC(C)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)8-16-10-17(24-21-16)11-20-19(23)18-9-14-6-4-5-7-15(14)12-22(18)3/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: MRLUVIHKHZKVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6337175
• 摩尔折射率: 94.7592 cm^3
• 极化性: 36.236485 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.1530695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5628703
• LogD (pH = 7.4): 2.5783122

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1