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

• ChemBase编号: 767628
• 分子式: C25H27NO4S
• 平均质量: 437.55118
• 单一同位素质量: 437.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)C(C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)C(C)C
• InChI: InChI=1S/C25H27NO4S/c1-16(2)25(27)26-8-10-29-24-18(13-26)11-17(12-22(24)30-19-7-9-28-14-19)21-15-31-23-6-4-3-5-20(21)23/h3-6,11-12,15-16,19H,7-10,13-14H2,1-2H3
• InChIKey: KRSANMGBGPTRHF-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-methylpropan-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-methylpropan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-isobutyryl-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): 4.322668
• LogD (pH = 7.4): 4.322668
• Log P: 4.322668
• 摩尔折射率: 121.1171 cm^3
• 极化性: 49.495655 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.92
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3