3-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 366161
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H25N5O2S/c1-22-15(19-20-18(22)26-2)11-12-7-9-23(10-8-12)17(24)16-13-5-3-4-6-14(13)25-21-16/h12H,3-11H2,1-2H3
• InChIKey: IXHNAKCPMSRUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2762234
• LogD (pH = 7.4): 2.2765675
• Log P: 2.2765718
• 摩尔折射率: 104.6254 cm^3
• 极化性: 38.141018 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: 0.57
• LOG S: -2.43
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4