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

• ChemBase编号: 404351
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CC(C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1noc(c1)CC(C)C)C)CCc1cccnc1
• InChI: InChI=1S/C27H29N5O4/c1-17(2)12-22-14-23(32-36-22)26(34)29-16-24-18(3)35-27(31-24)20-7-4-8-21(13-20)30-25(33)10-9-19-6-5-11-28-15-19/h4-8,11,13-15,17H,9-10,12,16H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: YGSQZWOJCNITKL-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]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.174977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4308276
• LogD (pH = 7.4): 3.521415
• Log P: 3.5227437
• 摩尔折射率: 147.0065 cm^3
• 极化性: 51.3275 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.12
• LOG S: -7.64
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 9