2-[(3-chlorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 701234
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(oc2c1ccc(C(=O)N(CC1CCOCC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C22H23ClN2O3/c1-25(14-15-7-9-27-10-8-15)22(26)17-5-6-19-20(13-17)28-21(24-19)12-16-3-2-4-18(23)11-16/h2-6,11,13,15H,7-10,12,14H2,1H3
• InChIKey: NBALGEYRZJMNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6010914
• LogD (pH = 7.4): 3.6010938
• Log P: 3.601094
• 摩尔折射率: 108.8558 cm^3
• 极化性: 42.729748 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5