N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 621610
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c2c(no1)cccc2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-22-12-14-7-3-2-6-13(14)10-15(22)11-20-19(23)18-16-8-4-5-9-17(16)21-24-18/h2-9,15H,10-12H2,1H3,(H,20,23)
• InChIKey: JVGDLYVBNLDLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.331358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7553112
• LogD (pH = 7.4): 2.297957
• Log P: 2.550209
• 摩尔折射率: 93.0423 cm^3
• 极化性: 36.279472 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3