N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 473098
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: n1c(oc(c1CNC(=O)CC1=CCCCC1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1=CCCCC1)CCc1cccnc1
• InChI: InChI=1S/C27H30N4O3/c1-19-24(18-29-26(33)15-20-7-3-2-4-8-20)31-27(34-19)22-10-5-11-23(16-22)30-25(32)13-12-21-9-6-14-28-17-21/h5-7,9-11,14,16-17H,2-4,8,12-13,15,18H2,1H3,(H,29,33)(H,30,32)
• InChIKey: CSUXODZOMYWRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[3-(4-{[(1-cyclohexen-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.546613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2691104
• LogD (pH = 7.4): 3.3597038
• Log P: 3.3610263
• 摩尔折射率: 143.07 cm^3
• 极化性: 50.572163 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -7.12
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9