7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 451844
• 分子式: C25H24N2O2S
• 平均质量: 416.53526
• 单一同位素质量: 416.15584902
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)Cc2ccncc2)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)Cc1ccncc1)c1csc2c1cccc2
• InChI: InChI=1S/C25H24N2O2S/c1-2-28-23-14-19(22-17-30-24-6-4-3-5-21(22)24)13-20-16-27(11-12-29-25(20)23)15-18-7-9-26-10-8-18/h3-10,13-14,17H,2,11-12,15-16H2,1H3
• InChIKey: LLSYWZRCBGBWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-(4-pyridinylmethyl)-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): 3.201014
• LogD (pH = 7.4): 4.63608
• Log P: 4.814634
• 摩尔折射率: 121.2387 cm^3
• 极化性: 49.404152 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3