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

• ChemBase编号: 427691
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3O2S/c23-18(20-9-14-12-25-17-8-4-3-6-15(14)17)11-22-19(24)16-7-2-1-5-13(16)10-21-22/h1-2,5,7,10,12H,3-4,6,8-9,11H2,(H,20,23)
• InChIKey: HUOWQXIRSXNPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(1-oxophthalazin-2(1H)-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.876084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1978905
• LogD (pH = 7.4): 3.1978905
• Log P: 3.1978905
• 摩尔折射率: 99.0164 cm^3
• 极化性: 36.458344 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: 2.73
• LOG S: -4.11
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4