N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 593877
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-11-19(25)16-8-3-5-9-18(16)24(14)13-21(26)23(2)12-17-15-7-4-6-10-20(15)27-22-17/h3,5,8-9,11H,4,6-7,10,12-13H2,1-2H3
• InChIKey: JMQFNFOAUWDMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.975262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.493164
• LogD (pH = 7.4): 2.4931662
• Log P: 2.4931662
• 摩尔折射率: 105.8189 cm^3
• 极化性: 38.55386 Å^3
• 极化表面积: 66.65 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: 2.42
• LOG S: -3.93
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4