6-methoxy-4-[2-(4-methylphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 497471
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(cc2)C)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O4/c1-16-5-7-18(8-6-16)28-15-21(26)24-13-19(27-2)12-23(20(25)14-24)11-17-4-3-9-22-10-17/h3-10,19H,11-15H2,1-2H3
• InChIKey: VCDDOOCKZSOJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[2-(4-methylphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-[2-(4-methylphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-methoxy-4-[(4-methylphenoxy)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.47707
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84157664
• LogD (pH = 7.4): 0.9128393
• Log P: 0.9138489
• 摩尔折射率: 104.1632 cm^3
• 极化性: 40.432854 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -0.61
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5