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

• ChemBase编号: 450425
• 分子式: C27H29NO4S
• 平均质量: 463.58846
• 单一同位素质量: 463.18172941
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OCC3COCC3)OCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C27H29NO4S/c1-18-5-3-4-6-23(18)21-13-22-15-28(27(29)25-8-7-19(2)33-25)10-12-31-26(22)24(14-21)32-17-20-9-11-30-16-20/h3-8,13-14,20H,9-12,15-17H2,1-2H3
• InChIKey: HDYIQIOLGJOZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[(5-methyl-2-thienyl)carbonyl]-9-(tetrahydro-3-furanylmethoxy)-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): 5.247008
• LogD (pH = 7.4): 5.247008
• Log P: 5.247008
• 摩尔折射率: 131.2171 cm^3
• 极化性: 51.203342 Å^3
• 极化表面积: 48.0 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: 5.07
• LOG S: -5.61
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5