2-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 515878
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: n1c(oc2c1ccc(C(=O)N(C(C)C)CCO)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C22H26N2O5/c1-14(2)24(9-10-25)22(26)16-6-7-17-19(13-16)29-21(23-17)12-15-5-8-18(27-3)20(11-15)28-4/h5-8,11,13-14,25H,9-10,12H2,1-4H3
• InChIKey: KAXGDKAVTOIJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-N-isopropyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-(2-hydroxyethyl)-N-isopropyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3431983
• LogD (pH = 7.4): 2.3432007
• Log P: 2.343201
• 摩尔折射率: 109.1436 cm^3
• 极化性: 42.87959 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.74
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5