7-[ethoxy(phenyl)methyl]-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: 842154
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1ccc(o1)Sc1nncn1C)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-3-31-25(19-7-5-4-6-8-19)20-9-11-23-21(15-20)16-30(13-14-32-23)17-22-10-12-24(33-22)34-26-28-27-18-29(26)2/h4-12,15,18,25H,3,13-14,16-17H2,1-2H3
• InChIKey: PFQIFKUCMNEGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-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-[ethoxy(phenyl)methyl]-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-[ethoxy(phenyl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4732196
• LogD (pH = 7.4): 4.4448867
• Log P: 4.4940357
• 摩尔折射率: 136.1753 cm^3
• 极化性: 51.780746 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.9
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6