N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 770632
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(oc2c1cc(C(=O)NCC(c1oc(cc1)C)N(C)C)cc2)C(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1ccc2c(c1)nc(o2)C(C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)20-22-15-10-14(7-9-17(15)26-20)19(24)21-11-16(23(4)5)18-8-6-13(3)25-18/h6-10,12,16H,11H2,1-5H3,(H,21,24)
• InChIKey: SVEHODHAYPBPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.7625663
• LogD (pH = 7.4): 2.4274902
• Log P: 2.8234613
• 摩尔折射率: 100.1828 cm^3
• 极化性: 39.21694 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.475346
• 质子受体: 3
• 质子供体: 1