1-methyl-N-[3-(5-methyl-4-{[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 456878
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1nc(oc1C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H30N4O5/c1-16-21(13-28-26(34)20-15-35-23-10-4-9-22(32)24(20)23)30-27(36-16)17-6-3-8-19(12-17)29-25(33)18-7-5-11-31(2)14-18/h3,6,8,12,15,18H,4-5,7,9-11,13-14H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: FSUJLVNWOVTEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(5-methyl-4-{[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(5-methyl-4-{[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-methyl-N-{3-[5-methyl-4-({[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.072256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.070595
• LogD (pH = 7.4): 0.5389543
• Log P: 2.112192
• 摩尔折射率: 146.3331 cm^3
• 极化性: 51.092457 Å^3
• 极化表面积: 117.68 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: 7
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.57
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 6