1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 652778
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCC)c1csc2c1cccc2
• InChI: InChI=1S/C24H25NO3S/c1-3-5-10-23(26)25-11-12-28-24-18(15-25)13-17(14-21(24)27-4-2)20-16-29-22-9-7-6-8-19(20)22/h3,6-9,13-14,16H,1,4-5,10-12,15H2,2H3
• InChIKey: FJEPTVSEOOXTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8204126
• LogD (pH = 7.4): 4.8204126
• Log P: 4.8204126
• 摩尔折射率: 116.9272 cm^3
• 极化性: 47.48064 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.22
• LOG S: -5.98
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4