4-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 594598
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(CC(=O)N2CCC3(CC2)OCCCC3OC)C(=O)COc2c1cccc2
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C20H26N2O5/c1-25-17-7-4-12-27-20(17)8-10-21(11-9-20)18(23)13-22-15-5-2-3-6-16(15)26-14-19(22)24/h2-3,5-6,17H,4,7-14H2,1H3
• InChIKey: MGXYCVJRACFMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.276215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.040616672
• LogD (pH = 7.4): 0.040616672
• Log P: 0.040616672
• 摩尔折射率: 98.261 cm^3
• 极化性: 38.440437 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3