N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 475877
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)C1COCC1)cc2
• Canonical SMILES: O=C(C1COCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2)8-13-7-11(3-4-14(13)20-16)9-17-15(18)12-5-6-19-10-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: SEXBTWSHFOOWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.385387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6295744
• LogD (pH = 7.4): 1.6295744
• Log P: 1.6295744
• 摩尔折射率: 76.8007 cm^3
• 极化性: 29.783276 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.07
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3