6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 318062
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1c2c(OCC1=O)ccc(c2)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C19H19NO4/c1-22-15-4-3-14-7-13(10-23-18(14)9-15)6-12-2-5-17-16(8-12)20-19(21)11-24-17/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,20,21)
• InChIKey: IBKOFOPIHXQYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.624498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8670738
• LogD (pH = 7.4): 2.8670495
• Log P: 2.867074
• 摩尔折射率: 90.8297 cm^3
• 极化性: 34.432526 Å^3
• 极化表面积: 56.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 56.79 Å^2