4-[(2-chlorophenyl)methyl]-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 344693
• 分子式: C20H22ClN5O2S
• 平均质量: 431.93898
• 单一同位素质量: 431.11827365
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(=O)N(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C20H22ClN5O2S/c1-24-14-22-23-20(24)29-19-7-6-16(28-19)13-25-9-8-18(27)26(11-10-25)12-15-4-2-3-5-17(15)21/h2-7,14H,8-13H2,1H3
• InChIKey: PAVUXVXFYLJHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8087944
• LogD (pH = 7.4): 2.346356
• Log P: 2.5943325
• 摩尔折射率: 116.318 cm^3
• 极化性: 43.946747 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.73
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6