4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]morpholine

• ChemBase编号: 546952
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-18-11-16-17-15(18)23-14-3-2-13(22-14)10-19-8-12(9-19)20-4-6-21-7-5-20/h2-3,11-12H,4-10H2,1H3
• InChIKey: NFEONLXHRPNSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]morpholine
• 别名: 4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43701848
• LogD (pH = 7.4): 0.6943334
• Log P: 0.7703203
• 摩尔折射率: 91.2648 cm^3
• 极化性: 34.603977 Å^3
• 极化表面积: 59.56 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -0.3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 5