methyl 2-{4-[(4-phenylazepane-1-carbonyl)amino]phenoxy}acetate

• ChemBase编号: 854288
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-27-21(25)16-28-20-11-9-19(10-12-20)23-22(26)24-14-5-8-18(13-15-24)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,23,26)
• InChIKey: ICGOWSIYTBBHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(4-phenylazepane-1-carbonyl)amino]phenoxy}acetate
• IUPAC传统名: methyl 2-[4-(4-phenylazepane-1-carbonylamino)phenoxy]acetate
• 别名: methyl (4-{[(4-phenylazepan-1-yl)carbonyl]amino}phenoxy)acetate

理论计算性质

JChem

• Acid pKa: 14.003684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5067267
• LogD (pH = 7.4): 3.5067267
• Log P: 3.5067267
• 摩尔折射率: 108.0946 cm^3
• 极化性: 41.382385 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.64
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6