(2S)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase编号: 712212
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(NC(=O)[C@H]2OCCC2)cc1)C
• Canonical SMILES: O=C([C@@H]1CCCO1)Nc1ccc(cc1C)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H20N2O3/c1-12-5-8-17-16(10-12)22-20(25-17)14-6-7-15(13(2)11-14)21-19(23)18-4-3-9-24-18/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m0/s1
• InChIKey: QPNHHBQEODYFBP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: (2S)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: (2S)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.052816
• LogD (pH = 7.4): 4.052818
• Log P: 4.052821
• 摩尔折射率: 106.5098 cm^3
• 极化性: 38.002377 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.46
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3