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

• ChemBase编号: 467653
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C(C)(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,3)17-20-14(25-21-17)9-19-16(22)12-8-11-6-5-7-13(23-4)15(11)24-10-12/h5-7,12H,8-10H2,1-4H3,(H,19,22)
• InChIKey: RFKGIIJOZAUCMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.380773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8856695
• LogD (pH = 7.4): 2.8856652
• Log P: 2.8856695
• 摩尔折射率: 92.5823 cm^3
• 极化性: 35.247208 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5