(2R)-N-(isoquinolin-5-ylmethyl)-N-methyloxolane-2-carboxamide

• ChemBase编号: 757033
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)[C@@H]1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)[C@H]1CCCO1
• InChI: InChI=1S/C16H18N2O2/c1-18(16(19)15-6-3-9-20-15)11-13-5-2-4-12-10-17-8-7-14(12)13/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3/t15-/m1/s1
• InChIKey: KVSQUWACPXZQOP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(isoquinolin-5-ylmethyl)-N-methyloxolane-2-carboxamide
• IUPAC传统名: (2R)-N-(isoquinolin-5-ylmethyl)-N-methyloxolane-2-carboxamide
• 别名: (2R)-N-(5-isoquinolinylmethyl)-N-methyltetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.94078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2473937
• LogD (pH = 7.4): 1.3553543
• Log P: 1.3569734
• 摩尔折射率: 76.9049 cm^3
• 极化性: 31.004835 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3