N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 763104
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CCC(=O)NCC1c2c(CCO1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19(22-14-18-17-9-5-4-6-15(17)12-13-26-18)10-11-20-23-21(24-27-20)16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,25)
• InChIKey: KPACFQJSAUGPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.253374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2952623
• LogD (pH = 7.4): 3.2952623
• Log P: 3.2952623
• 摩尔折射率: 112.774 cm^3
• 极化性: 39.286037 Å^3
• 极化表面积: 77.25 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: 3.21
• LOG S: -4.59
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6