1-(thiomorpholin-4-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}morpholin-3-yl)ethan-1-one

• ChemBase编号: 599961
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H27N5O3S/c24-16(21-7-10-27-11-8-21)12-14-13-26-9-6-22(14)18(25)17-20-19-15-4-2-1-3-5-23(15)17/h14H,1-13H2
• InChIKey: UIPNIAZADQSJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiomorpholin-4-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-(thiomorpholin-4-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}morpholin-3-yl)ethanone
• 别名: 3-({3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinyl}carbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4094958
• LogD (pH = 7.4): -0.40942737
• Log P: -0.4094265
• 摩尔折射率: 105.5171 cm^3
• 极化性: 39.44378 Å^3
• 极化表面积: 80.56 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: -0.69
• LOG S: -2.79
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3