N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide

• ChemBase编号: 646017
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O3/c1-11-17-18-14(23-11)9-19(2)15(21)10-20-8-7-12-5-3-4-6-13(12)16(20)22/h3-8H,9-10H2,1-2H3
• InChIKey: BZVUZXTYSQOLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.243591
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4315574
• LogD (pH = 7.4): -0.43155736
• Log P: -0.43155736
• 摩尔折射率: 85.3386 cm^3
• 极化性: 31.043322 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.77
• LOG S: -2.13
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4