7-(2-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 536916
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1COCC1)Cc1sccc1C
• InChI: InChI=1S/C26H29NO3S/c1-18-5-3-4-6-23(18)20-13-21-15-27(16-25-19(2)8-12-31-25)9-11-29-26(21)24(14-20)30-22-7-10-28-17-22/h3-6,8,12-14,22H,7,9-11,15-17H2,1-2H3
• InChIKey: PCJLIEUEBNDPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[(3-methyl-2-thienyl)methyl]-9-(tetrahydro-3-furanyloxy)-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): 3.248235
• LogD (pH = 7.4): 5.001978
• Log P: 5.6404243
• 摩尔折射率: 125.8893 cm^3
• 极化性: 49.894188 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.37
• LOG S: -5.05
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5