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

• ChemBase编号: 410706
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4O2S/c1-12(18-13-6-2-3-7-14(13)20(26)24-23-18)19(25)21-11-10-17-22-15-8-4-5-9-16(15)27-17/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,25)(H,24,26)
• InChIKey: PMZWAZXYJQTTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0434475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8382351
• LogD (pH = 7.4): 2.8389394
• Log P: 2.839037
• 摩尔折射率: 104.4777 cm^3
• 极化性: 39.278984 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5