N-[2-(diethylamino)ethyl]-N-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 378706
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1c(oc2c1ccc(C(=O)N(CCN(CC)CC)CC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC)CCN(CC)CC
• InChI: InChI=1S/C24H31N3O3/c1-5-26(6-2)14-15-27(7-3)24(28)19-10-13-21-22(17-19)30-23(25-21)16-18-8-11-20(29-4)12-9-18/h8-13,17H,5-7,14-16H2,1-4H3
• InChIKey: VODIDQPROWFTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29946184
• LogD (pH = 7.4): 1.8869514
• Log P: 3.5066595
• 摩尔折射率: 119.4856 cm^3
• 极化性: 46.797295 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5