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

• ChemBase编号: 318157
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: n1c(oc2c1ccc(C(=O)N(CCCN1CCCC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(CCCN1CCCC1)C
• InChI: InChI=1S/C23H26ClN3O2/c1-26(10-5-13-27-11-2-3-12-27)23(28)18-8-9-20-21(16-18)29-22(25-20)15-17-6-4-7-19(24)14-17/h4,6-9,14,16H,2-3,5,10-13,15H2,1H3
• InChIKey: JVWPXXDWZGVFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-methyl-N-[3-(1-pyrrolidinyl)propyl]-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): 0.34923774
• LogD (pH = 7.4): 1.797448
• Log P: 3.6637087
• 摩尔折射率: 115.9878 cm^3
• 极化性: 45.404156 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7