N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}acetamide

• ChemBase编号: 420768
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CNCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-18(2,3)14-10-26-17(20-14)21-15(24)9-19-8-13-11-6-4-5-7-12(11)16(25)23-22-13/h4-7,10,19H,8-9H2,1-3H3,(H,23,25)(H,20,21,24)
• InChIKey: PJVIXIREVUWAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.3108928
• LogD (pH = 7.4): 2.4510195
• Log P: 2.5297194
• 摩尔折射率: 101.4681 cm^3
• 极化性: 37.93575 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.475102
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3