2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 743481
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H21N3O3/c1-18-11-13-5-3-2-4-12(13)10-14(18)15(20)17-6-7-19-8-9-22-16(19)21/h2-5,14H,6-11H2,1H3,(H,17,20)
• InChIKey: ORBNSTSMJGJZLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.332185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7963906
• LogD (pH = 7.4): 0.5962214
• Log P: 0.7545092
• 摩尔折射率: 82.404 cm^3
• 极化性: 31.933573 Å^3
• 极化表面积: 61.88 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: 0.32
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4