2-(4-{[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 580599
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C23H25NO3S/c1-17-2-7-22-20(12-17)14-24(15-23(27-22)19-8-11-28-16-19)13-18-3-5-21(6-4-18)26-10-9-25/h2-8,11-12,16,23,25H,9-10,13-15H2,1H3
• InChIKey: GULDGPKLUVJVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3521726
• LogD (pH = 7.4): 4.05949
• Log P: 4.54025
• 摩尔折射率: 112.8928 cm^3
• 极化性: 43.73582 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.93
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6