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

• ChemBase编号: 524774
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: n1c(oc2c1ccc(C(=O)NC(COC)CC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCC(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H26N2O5/c1-5-16(13-26-2)23-22(25)15-7-8-17-19(12-15)29-21(24-17)11-14-6-9-18(27-3)20(10-14)28-4/h6-10,12,16H,5,11,13H2,1-4H3,(H,23,25)
• InChIKey: OSCHCJSOMWNFDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.523005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.928363
• LogD (pH = 7.4): 2.9283657
• Log P: 2.9283657
• 摩尔折射率: 108.7735 cm^3
• 极化性: 42.95172 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.38
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5