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

• ChemBase编号: 474754
• 分子式: C27H25NO4S2
• 平均质量: 491.6217
• 单一同位素质量: 491.12250029
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H25NO4S2/c1-17-7-11-33-26(17)27(29)28-8-10-31-25-19(14-28)12-18(13-23(25)32-20-6-9-30-15-20)22-16-34-24-5-3-2-4-21(22)24/h2-5,7,11-13,16,20H,6,8-10,14-15H2,1H3
• InChIKey: LGQLKVTZXAWSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-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): 5.359623
• LogD (pH = 7.4): 5.359623
• Log P: 5.359623
• 摩尔折射率: 134.5173 cm^3
• 极化性: 53.760944 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.84
• LOG S: -6.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4