2-(piperidin-1-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-oxazepane

• ChemBase编号: 465557
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-7-15-12-17(19-24-15)18(22)21-10-6-11-23-16(14-21)13-20-8-4-3-5-9-20/h12,16H,2-11,13-14H2,1H3
• InChIKey: DLHXWGGJUGQITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-oxazepane
• 别名: 2-(1-piperidinylmethyl)-4-[(5-propyl-3-isoxazolyl)carbonyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85342395
• LogD (pH = 7.4): 0.9088832
• Log P: 1.9585234
• 摩尔折射率: 94.0457 cm^3
• 极化性: 35.64319 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5