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

• ChemBase编号: 617751
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: c1(nc(no1)CCN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C(F)(F)F
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1noc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O4/c1-23(7-6-13-21-16(27-22-13)17(18,19)20)15(24)11-8-10-4-3-5-12(25-2)14(10)26-9-11/h3-5,11H,6-9H2,1-2H3
• InChIKey: QZHRKVJWHWATCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6012
• LogD (pH = 7.4): 2.6012
• Log P: 2.6012
• 摩尔折射率: 89.4862 cm^3
• 极化性: 32.958553 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: 1.93
• LOG S: -3.66
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6