N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 604997
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1sc(nc1C)COC)C
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-10(16-12-6-4-5-7-13(12)18(24)22-21-16)17(23)19-8-14-11(2)20-15(26-14)9-25-3/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,22,24)
• InChIKey: KHSSMZXVWNHIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2829638
• LogD (pH = 7.4): 1.282913
• Log P: 1.283001
• 摩尔折射率: 98.7245 cm^3
• 极化性: 37.132732 Å^3
• 极化表面积: 92.68 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6