3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 719667
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: n1c(cc(o1)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2)Cl
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-22-14-4-2-3-12-7-11(10-23-17(12)14)9-19-16(21)6-5-13-8-15(18)20-24-13/h2-4,8,11H,5-7,9-10H2,1H3,(H,19,21)
• InChIKey: VECGRSHEJOCUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.208354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0559456
• LogD (pH = 7.4): 2.0559456
• Log P: 2.0559456
• 摩尔折射率: 90.9603 cm^3
• 极化性: 34.505524 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6