N,N-dimethyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 651224
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c2c(on1)CCN(C2)C(=O)CCc1c(ncs1)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H20N4O3S/c1-10-13(24-9-17-10)4-5-14(21)20-7-6-12-11(8-20)15(18-23-12)16(22)19(2)3/h9H,4-8H2,1-3H3
• InChIKey: KZOWBPBBQWOCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.122290745
• LogD (pH = 7.4): 0.12261989
• Log P: 0.12262409
• 摩尔折射率: 91.1721 cm^3
• 极化性: 33.61809 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.85
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4