2-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 618387
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(OCCC1)C)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-17-16-25(14-5-15-28-17)22(27)24-20-10-8-19(9-11-20)21(26)23-13-12-18-6-3-2-4-7-18/h2-4,6-11,17H,5,12-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: LOHXAVGHCJLJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 2-methyl-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.821327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6702476
• LogD (pH = 7.4): 2.6702461
• Log P: 2.6702478
• 摩尔折射率: 111.0925 cm^3
• 极化性: 41.622414 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5