N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 783280
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-11-14(25-10-19-11)6-7-15(22)18-8-9-21-17(24)13-5-3-2-4-12(13)16(23)20-21/h2-5,10H,6-9H2,1H3,(H,18,22)(H,20,23)
• InChIKey: RBXIAEUABHJLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.746208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56208175
• LogD (pH = 7.4): 0.5624107
• Log P: 0.56241506
• 摩尔折射率: 93.966 cm^3
• 极化性: 34.906826 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.32
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6