N-(3-{5-methyl-4-[(3-methyl-2-oxopentanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide

• ChemBase编号: 330539
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: n1c(oc(c1CNC(=O)C(=O)C(CC)C)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: CCC(C(=O)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H29N3O5/c1-4-14(2)20(27)22(29)24-13-19-15(3)31-23(26-19)17-6-5-7-18(12-17)25-21(28)16-8-10-30-11-9-16/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: ZQVPGFSGDSGJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5-methyl-4-[(3-methyl-2-oxopentanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide
• IUPAC传统名: N-(3-{5-methyl-4-[(3-methyl-2-oxopentanamido)methyl]-1,3-oxazol-2-yl}phenyl)oxane-4-carboxamide
• 别名: N-[3-(5-methyl-4-{[(3-methyl-2-oxopentanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.827135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8015778
• LogD (pH = 7.4): 2.8015678
• Log P: 2.8015823
• 摩尔折射率: 127.1758 cm^3
• 极化性: 44.75568 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -5.71
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7