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

• ChemBase编号: 719491
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1c(oc2c1ccc(C(=O)NC1CN(CC1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCN(C1)C
• InChI: InChI=1S/C22H25N3O4/c1-25-9-8-16(13-25)23-22(26)15-5-6-17-19(12-15)29-21(24-17)11-14-4-7-18(27-2)20(10-14)28-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,23,26)
• InChIKey: MSKXULFTVLEWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3899215
• LogD (pH = 7.4): 1.363957
• Log P: 2.0030901
• 摩尔折射率: 109.3729 cm^3
• 极化性: 43.054157 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.75
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6