N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 763360
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CCN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)17-19-16(20-24-17)8-9-21(3)18(22)14-10-13-6-4-5-7-15(13)23-11-14/h4-7,12,14H,8-11H2,1-3H3
• InChIKey: ORKBEGSFQVHTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9182067
• LogD (pH = 7.4): 2.9182067
• Log P: 2.9182067
• 摩尔折射率: 91.2142 cm^3
• 极化性: 34.542255 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5