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

• ChemBase编号: 597484
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(=O)N(CC2CCCCC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CCCCC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C20H29N5O2S/c1-23-15-21-22-20(23)28-19-8-7-17(27-19)14-24-10-9-18(26)25(12-11-24)13-16-5-3-2-4-6-16/h7-8,15-16H,2-6,9-14H2,1H3
• InChIKey: SYRFUYICPHGMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 4-(cyclohexylmethyl)-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): 0.54793406
• LogD (pH = 7.4): 2.110439
• Log P: 2.3800979
• 摩尔折射率: 112.6456 cm^3
• 极化性: 42.788116 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: 2.53
• LOG S: -2.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6