N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 654803
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OC2)cccc3)CCCO1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H20N2O4/c19-15(17-6-8-18-7-3-9-21-16(18)20)13-10-12-4-1-2-5-14(12)22-11-13/h1-2,4-5,13H,3,6-11H2,(H,17,19)
• InChIKey: JQVDZDZDOMSDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.329482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8486819
• LogD (pH = 7.4): 0.8486819
• Log P: 0.8486819
• 摩尔折射率: 80.0469 cm^3
• 极化性: 31.112057 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4