5-methyl-N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 339286
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-12-8-15(21-25-12)18(24)19-9-14-4-3-7-22(10-14)17(23)6-5-16-13(2)20-11-26-16/h8,11,14H,3-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: LYDLSMUGWCLTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95455444
• LogD (pH = 7.4): 0.95488024
• Log P: 0.95488805
• 摩尔折射率: 99.7552 cm^3
• 极化性: 37.202778 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.31
• LOG S: -4.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6