2-butyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 626088
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2ccc(o2)Sc2nncn2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H26N4O2S/c1-3-4-8-17-13-25(12-16-7-5-6-9-19(16)26-17)14-18-10-11-20(27-18)28-21-23-22-15-24(21)2/h5-7,9-11,15,17H,3-4,8,12-14H2,1-2H3
• InChIKey: RJHOQFTVYAZRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5889256
• LogD (pH = 7.4): 4.087139
• Log P: 4.3054457
• 摩尔折射率: 113.7216 cm^3
• 极化性: 43.348785 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.92
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5