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

• ChemBase编号: 847749
• 分子式: C24H24ClNO4
• 平均质量: 425.90466
• 单一同位素质量: 425.13938593
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(Cl)ccc1O)c1cccc(c1)OC
• InChI: InChI=1S/C24H24ClNO4/c1-28-21-5-3-4-16(12-21)17-10-19-15-26(8-9-30-24(19)23(13-17)29-2)14-18-11-20(25)6-7-22(18)27/h3-7,10-13,27H,8-9,14-15H2,1-2H3
• InChIKey: XKXYQQQCOCSORW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.300839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1121767
• LogD (pH = 7.4): 4.568153
• Log P: 4.594631
• 摩尔折射率: 118.5558 cm^3
• 极化性: 47.196102 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: 5.6
• LOG S: -4.7
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3