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

• ChemBase编号: 538623
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C24H28N6O4/c1-33-21-7-4-5-19(11-21)16-34-22-13-28(12-20-6-2-3-9-26-20)24(32)15-29(14-22)23(31)8-10-30-18-25-17-27-30/h2-7,9,11,17-18,22H,8,10,12-16H2,1H3
• InChIKey: WRFVVWJYBSSDQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.385485
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.16679882
• LogD (pH = 7.4): 0.1844951
• Log P: 0.18472567
• 摩尔折射率: 135.9893 cm^3
• 极化性: 47.894096 Å^3
• 极化表面积: 102.68 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: 2.28
• LOG S: -1.15
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8