1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one

• ChemBase编号: 606764
• 分子式: C27H31NO4S
• 平均质量: 465.60434
• 单一同位素质量: 465.19737948
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)C(CC)CC)C3)csc2c1cccc2
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)CC
• InChI: InChI=1S/C27H31NO4S/c1-3-18(4-2)27(29)28-10-12-31-26-20(15-28)13-19(14-24(26)32-21-9-11-30-16-21)23-17-33-25-8-6-5-7-22(23)25/h5-8,13-14,17-18,21H,3-4,9-12,15-16H2,1-2H3
• InChIKey: IQEYBJWQHIIELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-(2-ethylbutanoyl)-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): 5.2118053
• LogD (pH = 7.4): 5.2118053
• Log P: 5.2118053
• 摩尔折射率: 130.3191 cm^3
• 极化性: 53.184555 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.54
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4