N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 556319
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C20H26N2O5/c23-18(21-15-6-10-27-20(13-15)7-11-25-12-8-20)5-9-22-16-3-1-2-4-17(16)26-14-19(22)24/h1-4,15H,5-14H2,(H,21,23)
• InChIKey: ILBRFXNEODGDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.289986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40344962
• LogD (pH = 7.4): -0.4034496
• Log P: -0.4034496
• 摩尔折射率: 98.2845 cm^3
• 极化性: 38.440804 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.25
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4