N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 540623
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(CC(=O)N(CCc2c(ncs2)C)C)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H19N3O3S/c1-12-15(24-11-18-12)7-8-19(2)16(21)9-20-13-5-3-4-6-14(13)23-10-17(20)22/h3-6,11H,7-10H2,1-2H3
• InChIKey: CDYLKUPHICGCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.308346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6724817
• LogD (pH = 7.4): 0.67280537
• Log P: 0.67280954
• 摩尔折射率: 90.7032 cm^3
• 极化性: 34.750618 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.42
• LOG S: -2.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5