N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 313273
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-21(17-13-16-8-4-5-9-18(16)26-14-17)22-11-10-20-23-19(24-27-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)
• InChIKey: IUHCNQKRADDERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.951353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3031056
• LogD (pH = 7.4): 3.3031056
• Log P: 3.3031056
• 摩尔折射率: 101.838 cm^3
• 极化性: 38.59299 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: 2.57
• LOG S: -4.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6