2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 441948
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4O2S/c1-13-14-6-2-3-7-15(14)20(26)24(23-13)12-18(25)21-11-10-19-22-16-8-4-5-9-17(16)27-19/h2-3,6-7H,4-5,8-12H2,1H3,(H,21,25)
• InChIKey: IBZWMTMSGYBBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.841891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.104681
• LogD (pH = 7.4): 2.1054716
• Log P: 2.1054816
• 摩尔折射率: 104.5404 cm^3
• 极化性: 39.279396 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5