2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 317113
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCC1OC2(CCN(C(=O)c3ccncc3)CC2)CC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C24H26N4O5/c29-21(16-28-19-3-1-2-4-20(19)32-23(28)31)26-15-18-5-8-24(33-18)9-13-27(14-10-24)22(30)17-6-11-25-12-7-17/h1-4,6-7,11-12,18H,5,8-10,13-16H2,(H,26,29)
• InChIKey: RSPVWSPJBGTZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.60932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32009962
• LogD (pH = 7.4): 0.32293338
• Log P: 0.32296968
• 摩尔折射率: 118.5638 cm^3
• 极化性: 45.602028 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.76
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5