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

• ChemBase编号: 460703
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-12-13-6-2-3-7-14(13)19(25)23(22-12)11-17(24)20-10-18-21-15-8-4-5-9-16(15)26-18/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,24)
• InChIKey: NNSLLPSOEFZLRR-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.786855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8680576
• LogD (pH = 7.4): 1.8684621
• Log P: 1.8684689
• 摩尔折射率: 99.841 cm^3
• 极化性: 37.44552 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4