4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-1,4-oxazepane

• ChemBase编号: 398553
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O2/c27-19(17-4-5-18(23-16-17)24-10-3-14-28-15-13-24)25-8-2-9-26(12-11-25)20-21-6-1-7-22-20/h1,4-7,16H,2-3,8-15H2
• InChIKey: JNGNASWFRCTTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• IUPAC传统名: 4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• 别名: 4-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0656497
• LogD (pH = 7.4): 1.1498135
• Log P: 1.1510017
• 摩尔折射率: 109.4792 cm^3
• 极化性: 40.02364 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3