4-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 339909
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC(C1)OCc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccncc2)CN(CC1=O)Cc1[nH]ccn1)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)9-24-11-17(26-14-16-3-5-20-6-4-16)10-23(13-19(24)25)12-18-21-7-8-22-18/h3-8,15,17H,9-14H2,1-2H3,(H,21,22)
• InChIKey: XYXPDOMTKXEZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-imidazol-2-ylmethyl)-1-isobutyl-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 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
• Acid pKa: 12.618094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19230469
• LogD (pH = 7.4): 0.55163175
• Log P: 0.5801023
• 摩尔折射率: 99.5273 cm^3
• 极化性: 38.791122 Å^3

Provided by Chembridge

• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.6