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

• ChemBase编号: 693607
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NC1CCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H24N2O4/c1-26-18-10-7-14(11-20(18)27-2)12-21-24-17-9-8-15(13-19(17)28-21)22(25)23-16-5-3-4-6-16/h7-11,13,16H,3-6,12H2,1-2H3,(H,23,25)
• InChIKey: MAPNNXIWRRSNFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.390943
• LogD (pH = 7.4): 3.3909457
• Log P: 3.3909457
• 摩尔折射率: 105.2004 cm^3
• 极化性: 41.526672 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.35
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4