2-methoxy-4-{[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 478143
• 分子式: C22H23NO3S
• 平均质量: 381.48792
• 单一同位素质量: 381.1398646
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C22H23NO3S/c1-15-3-6-20-18(9-15)12-23(13-22(26-20)17-7-8-27-14-17)11-16-4-5-19(24)21(10-16)25-2/h3-10,14,22,24H,11-13H2,1-2H3
• InChIKey: JUFFLAOQLOMYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.930507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9854565
• LogD (pH = 7.4): 4.5996747
• Log P: 4.9267864
• 摩尔折射率: 108.5814 cm^3
• 极化性: 41.87966 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.81
• LOG S: -5.01
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3