N-{3-[({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 328697
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(cc(o1)CNC(=O)COc1cc(NC(=O)CC)ccc1)c1cnccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H20N4O4/c1-2-19(25)23-15-6-3-7-16(9-15)27-13-20(26)22-12-17-10-18(24-28-17)14-5-4-8-21-11-14/h3-11H,2,12-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FFMVINAGZUVVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-[3-(2-oxo-2-{[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}ethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.366313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4569455
• LogD (pH = 7.4): 1.4727501
• Log P: 1.4729605
• 摩尔折射率: 103.354 cm^3
• 极化性: 40.098335 Å^3
• 极化表面积: 106.35 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: 1.16
• LOG S: -2.97
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8