4-methoxy-2-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 721861
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)O
• InChI: InChI=1S/C23H25NO4S/c1-15-4-7-22(29-15)16-10-18-14-24(8-9-28-23(18)21(12-16)27-3)13-17-11-19(26-2)5-6-20(17)25/h4-7,10-12,25H,8-9,13-14H2,1-3H3
• InChIKey: ZSPHNLJJEDTMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-methoxy-2-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.167838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6791143
• LogD (pH = 7.4): 4.3374915
• Log P: 4.5752206
• 摩尔折射率: 115.6972 cm^3
• 极化性: 45.754723 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 5.13
• LOG S: -4.66
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3