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

• ChemBase编号: 487998
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(oc2c1ccc(C(=O)N(CCC1CCOCC1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C24H28N2O4/c1-26(12-9-17-10-13-29-14-11-17)24(27)19-5-8-21-22(16-19)30-23(25-21)15-18-3-6-20(28-2)7-4-18/h3-8,16-17H,9-15H2,1-2H3
• InChIKey: CMNIOPVXUSKFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2059903
• LogD (pH = 7.4): 3.205993
• Log P: 3.205993
• 摩尔折射率: 115.1922 cm^3
• 极化性: 45.22459 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6