7-(cyclohex-1-en-1-yl)-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: 643582
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2cc(C3=CCCCC3)ccc2OCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C23H26N4O2S/c1-26-16-24-25-23(26)30-22-10-8-20(29-22)15-27-11-12-28-21-9-7-18(13-19(21)14-27)17-5-3-2-4-6-17/h5,7-10,13,16H,2-4,6,11-12,14-15H2,1H3
• InChIKey: MVXLLRBRTLDXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohex-1-en-1-yl)-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: 7-(cyclohex-1-en-1-yl)-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-cyclohexen-1-yl)-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): 3.178653
• LogD (pH = 7.4): 4.2592006
• Log P: 4.325354
• 摩尔折射率: 122.6184 cm^3
• 极化性: 46.131065 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.92
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5