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

• ChemBase编号: 849973
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16-18-15(23-19-16)9-20(3)17(21)13-8-12-6-4-5-7-14(12)22-10-13/h4-7,11,13H,8-10H2,1-3H3
• InChIKey: KABUARCDVYLRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 2.7274263
• LogD (pH = 7.4): 2.7274263
• Log P: 2.7274263
• 摩尔折射率: 86.5148 cm^3
• 极化性: 32.705757 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4