N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 735997
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(Cc1onc(c1)C)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H17N3O2/c1-12-8-15(22-19-12)9-17(21)20(2)11-14-5-3-4-13-10-18-7-6-16(13)14/h3-8,10H,9,11H2,1-2H3
• InChIKey: KXBNJMHLUHCLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0540103
• LogD (pH = 7.4): 1.1619785
• Log P: 1.1635977
• 摩尔折射率: 83.7981 cm^3
• 极化性: 32.8427 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.58
• LOG S: -2.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4