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

• ChemBase编号: 330030
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1noc(c1)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H27N5O3/c1-15-12-19(25-30-15)22(29)23-13-17-6-5-10-26(14-17)21(28)9-11-27-16(2)24-18-7-3-4-8-20(18)27/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,23,29)
• InChIKey: CPVQEZGCLGCKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[3-(2-methyl-1H-benzimidazol-1-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): 0.6165181
• LogD (pH = 7.4): 1.2743114
• Log P: 1.2979637
• 摩尔折射率: 113.1405 cm^3
• 极化性: 43.6515 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.23
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6