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

• ChemBase编号: 540984
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CCC(CC1)O)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C24H29N3O5/c1-30-20-6-3-16(13-22(20)31-2)14-23-26-19-5-4-17(15-21(19)32-23)24(29)25-9-12-27-10-7-18(28)8-11-27/h3-6,13,15,18,28H,7-12,14H2,1-2H3,(H,25,29)
• InChIKey: CNCWTJRDOYSHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71087694
• LogD (pH = 7.4): 0.96246177
• Log P: 1.3729479
• 摩尔折射率: 120.5306 cm^3
• 极化性: 47.361744 Å^3
• 极化表面积: 97.06 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: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.91
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 6