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

• ChemBase编号: 366792
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,3)16-19-14(23-20-16)9-18-15(21)12-8-11-6-4-5-7-13(11)22-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,21)
• InChIKey: BOQRQIXBNYAKRA-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]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.480019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0817535
• LogD (pH = 7.4): 3.0817504
• Log P: 3.0817535
• 摩尔折射率: 86.1191 cm^3
• 极化性: 32.705536 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.08
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4