3-(3-chloro-1,2-oxazol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 580141
• 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)cc(cc2)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-22-13-3-2-12-6-11(10-23-15(12)7-13)9-19-17(21)5-4-14-8-16(18)20-24-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,21)
• InChIKey: KGZGDWDKROXUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.198239
• 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: 34.50406 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: 1.67
• LOG S: -3.18
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6