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

• ChemBase编号: 367867
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)cccc2)C)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H19N3O3/c1-20(9-15-18-16(19-23-15)11-6-7-11)17(21)13-8-12-4-2-3-5-14(12)22-10-13/h2-5,11,13H,6-10H2,1H3
• InChIKey: NYDDBJLUUIMAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-cyclopropyl-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): 2.2569919
• LogD (pH = 7.4): 2.2569919
• Log P: 2.2569919
• 摩尔折射率: 84.7126 cm^3
• 极化性: 31.987528 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: 0.91
• LOG S: -2.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4