N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 491070
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(on1)CCCC(=O)NCC1Cc2c(OC1)cccc2)c1occc1
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N3O4/c24-18(21-12-14-11-15-5-1-2-6-16(15)26-13-14)8-3-9-19-22-20(23-27-19)17-7-4-10-25-17/h1-2,4-7,10,14H,3,8-9,11-13H2,(H,21,24)
• InChIKey: YHZRVUGRZVYPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.968579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8340797
• LogD (pH = 7.4): 2.8340797
• Log P: 2.8340797
• 摩尔折射率: 109.602 cm^3
• 极化性: 38.103348 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7