7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 556618
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1COCC1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H27NO4S/c1-17-5-3-4-6-22(17)19-13-20-15-27(26(28)25-18(2)8-12-32-25)9-11-30-24(20)23(14-19)31-21-7-10-29-16-21/h3-6,8,12-14,21H,7,9-11,15-16H2,1-2H3
• InChIKey: VOAMHSGCDRSRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[(3-methyl-2-thienyl)carbonyl]-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): 4.99702
• LogD (pH = 7.4): 4.99702
• Log P: 4.99702
• 摩尔折射率: 126.2184 cm^3
• 极化性: 49.35717 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.84
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4