6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 648493
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)CCc2ccncc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C29H33N3O4/c1-35-26-9-5-8-25(18-26)22-36-27-19-31(17-14-23-6-3-2-4-7-23)29(34)21-32(20-27)28(33)11-10-24-12-15-30-16-13-24/h2-9,12-13,15-16,18,27H,10-11,14,17,19-22H2,1H3
• InChIKey: JPIKSPIIZBHWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9013298
• LogD (pH = 7.4): 3.0161545
• Log P: 3.0178955
• 摩尔折射率: 138.3136 cm^3
• 极化性: 53.76645 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.08
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9