7-(1-benzothiophen-3-yl)-4-[(5-methylfuran-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 363936
• 分子式: C27H27NO4S
• 平均质量: 461.57258
• 单一同位素质量: 461.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)Cc2oc(cc2)C)csc2c1cccc2
• Canonical SMILES: Cc1ccc(o1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H27NO4S/c1-18-6-7-21(31-18)15-28-9-11-30-27-20(14-28)12-19(13-25(27)32-22-8-10-29-16-22)24-17-33-26-5-3-2-4-23(24)26/h2-7,12-13,17,22H,8-11,14-16H2,1H3
• InChIKey: DNSSOURIPBCXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(5-methylfuran-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[(5-methylfuran-2-yl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(5-methyl-2-furyl)methyl]-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): 3.1431065
• LogD (pH = 7.4): 4.627501
• Log P: 4.8365326
• 摩尔折射率: 129.7977 cm^3
• 极化性: 52.51948 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.79
• LOG S: -5.64
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5