4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 463570
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)8-25-10-18(27-13-17-6-4-5-7-21-17)9-24(12-20(25)26)11-19-16(3)22-14-23-19/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,23)
• InChIKey: PVLQFQKKHOXRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.055316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47402522
• LogD (pH = 7.4): 0.5800553
• Log P: 0.63977903
• 摩尔折射率: 104.1471 cm^3
• 极化性: 40.556004 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.81
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6