N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 532624
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(onc1CCN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H23N3O4/c1-22(9-8-16-20-18(26-21-16)12-6-7-12)19(23)14-10-13-4-3-5-15(24-2)17(13)25-11-14/h3-5,12,14H,6-11H2,1-2H3
• InChIKey: WGMCKPOUYFDVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2516882
• LogD (pH = 7.4): 2.2516882
• Log P: 2.2516882
• 摩尔折射率: 95.8752 cm^3
• 极化性: 36.36462 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6