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

• ChemBase编号: 378607
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OC2)cc(cc3)OC)CCCO1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H22N2O5/c1-22-14-4-3-12-9-13(11-24-15(12)10-14)16(20)18-5-7-19-6-2-8-23-17(19)21/h3-4,10,13H,2,5-9,11H2,1H3,(H,18,20)
• InChIKey: LVSCSRFDVDHGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69101065
• LogD (pH = 7.4): 0.69101065
• Log P: 0.69101065
• 摩尔折射率: 86.5101 cm^3
• 极化性: 33.65575 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.34
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5