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

• ChemBase编号: 545701
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: N1(C(=O)C(n2ncnc2)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)C(n1ncnc1)C
• InChI: InChI=1S/C24H28N6O4/c1-18(30-17-25-16-27-30)24(32)29-13-22(34-15-19-6-5-8-21(10-19)33-2)12-28(23(31)14-29)11-20-7-3-4-9-26-20/h3-10,16-18,22H,11-15H2,1-2H3
• InChIKey: JNKAGCMGANGUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.382868
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4986018
• LogD (pH = 7.4): 0.5162473
• Log P: 0.51647717
• 摩尔折射率: 135.7838 cm^3
• 极化性: 47.893627 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.23
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7