3-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 678640
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-17(15(2)27-23-14)7-8-19(26)24-12-9-16(10-13-24)20-22-21-18-6-4-3-5-11-25(18)20/h16H,3-13H2,1-2H3
• InChIKey: HROFYHQAMZAENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1676185
• LogD (pH = 7.4): 1.1681684
• Log P: 1.1681755
• 摩尔折射率: 105.608 cm^3
• 极化性: 38.92966 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4