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

• ChemBase编号: 344226
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CCCC(=O)NCC1Cc2c(OC1)cccc2)c1ccncc1
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N4O3/c26-19(23-13-15-12-17-4-1-2-5-18(17)27-14-15)6-3-7-20-24-21(25-28-20)16-8-10-22-11-9-16/h1-2,4-5,8-11,15H,3,6-7,12-14H2,(H,23,26)
• InChIKey: DEZIUUBKXNTAMM-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-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.104536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5441601
• LogD (pH = 7.4): 2.5447097
• Log P: 2.5447166
• 摩尔折射率: 115.0542 cm^3
• 极化性: 40.30659 Å^3
• 极化表面积: 90.14 Å^2