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

• ChemBase编号: 859041
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C17H19N3O3/c21-17(13-9-12-3-1-2-4-14(12)22-10-13)18-8-7-15-19-16(20-23-15)11-5-6-11/h1-4,11,13H,5-10H2,(H,18,21)
• InChIKey: ZWWPTGBVOQXSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2121854
• LogD (pH = 7.4): 2.2121854
• Log P: 2.2121854
• 摩尔折射率: 84.5153 cm^3
• 极化性: 31.988375 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.14
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5