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

• ChemBase编号: 663301
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1c(oc2c1ccc(C(=O)NCC1CCOCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H21ClN2O3/c22-17-3-1-2-15(10-17)11-20-24-18-5-4-16(12-19(18)27-20)21(25)23-13-14-6-8-26-9-7-14/h1-5,10,12,14H,6-9,11,13H2,(H,23,25)
• InChIKey: BVGFEJCLZMOTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3774152
• LogD (pH = 7.4): 3.3774178
• Log P: 3.3774178
• 摩尔折射率: 103.9591 cm^3
• 极化性: 40.890026 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.72
• LOG S: -5.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5