2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 568648
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1c(oc2c1cc(C(=O)N(CCC1CCOCC1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H25ClN2O3/c1-26(11-8-16-9-12-28-13-10-16)23(27)18-4-7-21-20(15-18)25-22(29-21)14-17-2-5-19(24)6-3-17/h2-7,15-16H,8-14H2,1H3
• InChIKey: DXUDEHZAMDXFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.9677079
• LogD (pH = 7.4): 3.9677088
• Log P: 3.9677088
• 摩尔折射率: 113.5338 cm^3
• 极化性: 44.569473 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.51
• LOG S: -5.45
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4