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

• ChemBase编号: 679467
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(onc1CC(C)C)CN(C(=O)C1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)7-17-20-18(26-21-17)10-22(3)19(23)14-8-13-5-6-15(24-4)9-16(13)25-11-14/h5-6,9,12,14H,7-8,10-11H2,1-4H3
• InChIKey: WAUXSGAFEKJPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-7-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7228506
• LogD (pH = 7.4): 2.7228506
• Log P: 2.7228506
• 摩尔折射率: 97.5531 cm^3
• 极化性: 37.079094 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: 2.13
• LOG S: -3.64
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6