2-[(3-chlorophenyl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 727854
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: n1c(oc2c1ccc(C(=O)N(CCCN1CCOCC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C23H26ClN3O3/c1-26(8-3-9-27-10-12-29-13-11-27)23(28)18-6-7-20-21(16-18)30-22(25-20)15-17-4-2-5-19(24)14-17/h2,4-7,14,16H,3,8-13,15H2,1H3
• InChIKey: WSYPRVPMEYHIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-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): 1.5750555
• LogD (pH = 7.4): 2.9067428
• Log P: 3.0394108
• 摩尔折射率: 117.5213 cm^3
• 极化性: 46.097904 Å^3
• 极化表面积: 58.81 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: 3.48
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7