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

• ChemBase编号: 856432
• 分子式: C25H22N2O4S2
• 平均质量: 478.58318
• 单一同位素质量: 478.10209919
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1cncs1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C25H22N2O4S2/c28-25(23-11-26-15-33-23)27-6-8-30-24-17(12-27)9-16(10-21(24)31-18-5-7-29-13-18)20-14-32-22-4-2-1-3-19(20)22/h1-4,9-11,14-15,18H,5-8,12-13H2
• InChIKey: YBGKPYCZZJWUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.724548
• LogD (pH = 7.4): 3.7245526
• Log P: 3.7245526
• 摩尔折射率: 127.5787 cm^3
• 极化性: 51.129753 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.78
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4