1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 453642
• 分子式: C19H19ClN6O3
• 平均质量: 414.84556
• 单一同位素质量: 414.12071618
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19ClN6O3/c20-14-9-15(12-21-11-14)28-13-16-10-17(24-29-16)18(27)25-5-2-6-26(8-7-25)19-22-3-1-4-23-19/h1,3-4,9-12H,2,5-8,13H2
• InChIKey: PPINATHVURJMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4451065
• LogD (pH = 7.4): 1.4482443
• Log P: 1.4482844
• 摩尔折射率: 107.6253 cm^3
• 极化性: 39.80806 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.73
• LOG S: -3.81
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5