1-(5-propyl-1,2-oxazole-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 525400
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2noc(c2)CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H27N5O2/c1-2-6-15-13-16(22-26-15)19(25)23-11-8-14(9-12-23)18-21-20-17-7-4-3-5-10-24(17)18/h13-14H,2-12H2,1H3
• InChIKey: PWWXMGXMARIALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• LogD (pH = 5.5): 1.9645096
• LogD (pH = 7.4): 1.9650064
• Log P: 1.9650127
• 摩尔折射率: 101.1171 cm^3
• 极化性: 36.973553 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0