N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

• ChemBase编号: 459070
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(cc1)CNCC2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCNC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-24(14-19-12-20(23-26-19)15-5-3-2-4-6-15)21(25)17-7-8-18-13-22-10-9-16(18)11-17/h2-8,11-12,22H,9-10,13-14H2,1H3
• InChIKey: TUZHHFXRMVEDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,2,3,4-tetrahydro-6-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17890699
• LogD (pH = 7.4): 1.1953397
• Log P: 2.9115708
• 摩尔折射率: 102.1837 cm^3
• 极化性: 39.62158 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.47
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4