methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 672910
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CC1CCCCO1
• InChI: InChI=1S/C15H22N4O2S/c1-18(9-12-5-3-4-8-20-12)10-13-6-7-14(21-13)22-15-17-16-11-19(15)2/h6-7,11-12H,3-5,8-10H2,1-2H3
• InChIKey: FHJDCAYQDGQXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32801116
• LogD (pH = 7.4): 1.4019111
• Log P: 1.9450917
• 摩尔折射率: 89.3257 cm^3
• 极化性: 33.794296 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6