2,7-dimethyl-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: 349339
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2ccc(o2)Sc2nncn2C)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-6-17-15(8-13)10-23(9-14(2)24-17)11-16-5-7-18(25-16)26-19-21-20-12-22(19)3/h4-8,12,14H,9-11H2,1-3H3
• InChIKey: YUKZHYGCRXABES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-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: 2,7-dimethyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2,7-dimethyl-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

Provided by Chembridge

• 质子供体: 0
• Log P: 3.16
• LOG S: -4.36
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.8337361
• LogD (pH = 7.4): 3.241635
• Log P: 3.4072075
• 摩尔折射率: 105.0368 cm^3
• 极化性: 39.591614 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0