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

• ChemBase编号: 707977
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H21N3O2S/c1-13-15-6-2-3-8-17(15)20(25)23(22-13)11-19(24)21-10-14-12-26-18-9-5-4-7-16(14)18/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,21,24)
• InChIKey: GJRQKJVPHJMQLZ-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-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.917756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0430355
• LogD (pH = 7.4): 3.0430355
• Log P: 3.0430355
• 摩尔折射率: 102.8352 cm^3
• 极化性: 38.293648 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4