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

• ChemBase编号: 378750
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1c(oc(c1CNC(=O)C1CC(OCC1)C(C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCOC(C1)C(C)C)CCc1cccnc1
• InChI: InChI=1S/C28H34N4O4/c1-18(2)25-15-21(11-13-35-25)27(34)30-17-24-19(3)36-28(32-24)22-7-4-8-23(14-22)31-26(33)10-9-20-6-5-12-29-16-20/h4-8,12,14,16,18,21,25H,9-11,13,15,17H2,1-3H3,(H,30,34)(H,31,33)
• InChIKey: SESDIZRLQDTINE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.097662
• LogD (pH = 7.4): 3.1882555
• Log P: 3.189578
• 摩尔折射率: 148.6078 cm^3
• 极化性: 53.350418 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -7.01
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8