2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 685551
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(Cc1cc(ccc1)C)CC1OCCC1)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C22H27N3O3/c1-16-5-2-7-18(11-16)14-25(15-20-9-4-10-28-20)22(27)24-19-8-3-6-17(12-19)13-21(23)26/h2-3,5-8,11-12,20H,4,9-10,13-15H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: ODLBHZSTXNJSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide
• 别名: 2-[3-({[(3-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.305626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.812052
• LogD (pH = 7.4): 2.8120515
• Log P: 2.812052
• 摩尔折射率: 110.4294 cm^3
• 极化性: 41.75842 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7