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

• ChemBase编号: 696623
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(Cc1ccc(o1)Sc1nncn1C)CCN1CCCCCC1)C
• InChI: InChI=1S/C19H31N5OS/c1-16(2)24(13-12-23-10-6-4-5-7-11-23)14-17-8-9-18(25-17)26-19-21-20-15-22(19)3/h8-9,15-16H,4-7,10-14H2,1-3H3
• InChIKey: LRVGYICTOZQHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl]({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](isopropyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: (2-azepan-1-ylethyl)isopropyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40035576
• LogD (pH = 7.4): 1.0476447
• Log P: 3.1688964
• 摩尔折射率: 110.3995 cm^3
• 极化性: 41.973724 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.88
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 8