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

• ChemBase编号: 639955
• 分子式: C27H25NO4S2
• 平均质量: 491.6217
• 单一同位素质量: 491.12250029
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2sc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H25NO4S2/c1-17-6-7-25(34-17)27(29)28-9-11-31-26-19(14-28)12-18(13-23(26)32-20-8-10-30-15-20)22-16-33-24-5-3-2-4-21(22)24/h2-7,12-13,16,20H,8-11,14-15H2,1H3
• InChIKey: CUZYYXPRBZOZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(5-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-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(5-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): 5.4920626
• LogD (pH = 7.4): 5.4920626
• Log P: 5.4920626
• 摩尔折射率: 134.5324 cm^3
• 极化性: 53.76471 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: -6.03
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4