N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 557938
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H21N3O3/c1-23-12-14-6-4-3-5-13(14)9-17(23)20(24)21-11-19-22-16-10-15(25-2)7-8-18(16)26-19/h3-8,10,17H,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: CVKPEVODTIQOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.565892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9789621
• LogD (pH = 7.4): 1.9926479
• Log P: 2.047792
• 摩尔折射率: 97.527 cm^3
• 极化性: 38.983776 Å^3
• 极化表面积: 67.6 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: 2.45
• LOG S: -3.85
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4