6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 509380
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2C)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C26H31N5O4/c1-20-9-12-28-31(20)13-10-25(32)30-17-24(35-19-21-6-5-8-23(14-21)34-2)16-29(26(33)18-30)15-22-7-3-4-11-27-22/h3-9,11-12,14,24H,10,13,15-19H2,1-2H3
• InChIKey: YHRAEIYPHSDLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.385485
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0527383
• LogD (pH = 7.4): 1.0705743
• Log P: 1.0708066
• 摩尔折射率: 141.9649 cm^3
• 极化性: 50.51404 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.65
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8