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

• ChemBase编号: 440644
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(oc2c1ccc(C(=O)N(C1CC1)CC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C1CC1
• InChI: InChI=1S/C22H24N2O4/c1-4-24(16-7-8-16)22(25)15-6-9-17-19(13-15)28-21(23-17)12-14-5-10-18(26-2)20(11-14)27-3/h5-6,9-11,13,16H,4,7-8,12H2,1-3H3
• InChIKey: MLPCFRJAJGYXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-benzoxazole-6-carboxamide
• 别名: N-cyclopropyl-2-(3,4-dimethoxybenzyl)-N-ethyl-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): 3.08229
• LogD (pH = 7.4): 3.0822923
• Log P: 3.0822923
• 摩尔折射率: 105.6437 cm^3
• 极化性: 41.526527 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7