1-[(3-chlorophenyl)methyl]-5-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}azepan-2-one

• ChemBase编号: 536225
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: N1(C(=O)CCC(N(Cc2noc(c2)c2ccccc2)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CCC1=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C24H26ClN3O2/c1-27(17-21-15-23(30-26-21)19-7-3-2-4-8-19)22-10-11-24(29)28(13-12-22)16-18-6-5-9-20(25)14-18/h2-9,14-15,22H,10-13,16-17H2,1H3
• InChIKey: IVYHEHSYOAPRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-5-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}azepan-2-one
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-5-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}azepan-2-one
• 别名: 1-(3-chlorobenzyl)-5-{methyl[(5-phenyl-3-isoxazolyl)methyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2074234
• LogD (pH = 7.4): 2.981554
• Log P: 3.8486729
• 摩尔折射率: 119.6728 cm^3
• 极化性: 47.299603 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.6
• LOG S: -4.23
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6