N-[3-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 319560
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: n1c(oc(c1CNC(=O)Cc1cc2c(OCO2)cc1)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N4O5/c1-17-22(14-28-25(32)12-18-8-9-23-24(11-18)35-16-34-23)30-27(36-17)19-5-3-7-21(13-19)29-26(33)20-6-4-10-31(2)15-20/h3,5,7-9,11,13,20H,4,6,10,12,14-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: AXDIEZGHEJSARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• 别名: N-[3-(4-{[(1,3-benzodioxol-5-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6794144
• LogD (pH = 7.4): 0.93013495
• Log P: 2.5033727
• 摩尔折射率: 145.3378 cm^3
• 极化性: 52.031776 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.9
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7