4-[2-(3,4-dimethoxyphenyl)acetyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 314643
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C26H31N5O5/c1-29-13-21(12-28-29)14-30-15-22(36-18-20-5-4-8-27-11-20)16-31(17-26(30)33)25(32)10-19-6-7-23(34-2)24(9-19)35-3/h4-9,11-13,22H,10,14-18H2,1-3H3
• InChIKey: VUMADZXBMVPEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethoxyphenyl)acetyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,4-dimethoxyphenyl)acetyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3,4-dimethoxyphenyl)acetyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399876
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49462652
• LogD (pH = 7.4): 0.55402803
• Log P: 0.5548544
• 摩尔折射率: 144.3242 cm^3
• 极化性: 51.208508 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.5
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7