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

• ChemBase编号: 326967
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)8-17-20-16(21-26-17)10-22(3)19(23)14-9-13-6-5-7-15(24-4)18(13)25-11-14/h5-7,12,14H,8-11H2,1-4H3
• InChIKey: WGIHYCYJTXBKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-8-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: 37.080944 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: 2.39
• LOG S: -3.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6