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

• ChemBase编号: 471314
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-13-20(26)24(16-9-5-3-7-14(16)21-13)12-19(25)23(2)11-18-22-15-8-4-6-10-17(15)27-18/h3,5,7,9H,4,6,8,10-12H2,1-2H3
• InChIKey: HUBBWJHPYNGNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.230364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1260338
• LogD (pH = 7.4): 2.1264508
• Log P: 2.126456
• 摩尔折射率: 105.9152 cm^3
• 极化性: 39.472202 Å^3
• 极化表面积: 65.87 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: 2.67
• LOG S: -4.27
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4