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

• ChemBase编号: 477734
• 分子式: C30H35ClN2O4
• 平均质量: 523.0629
• 单一同位素质量: 522.22853529
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)OCC1CN(CCC1)C)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C30H35ClN2O4/c1-32-10-4-5-21(17-32)20-37-29-15-24(22-6-3-7-26(31)14-22)13-25-19-33(11-12-36-30(25)29)18-23-8-9-27(35-2)16-28(23)34/h3,6-9,13-16,21,34H,4-5,10-12,17-20H2,1-2H3
• InChIKey: LRFRGSMUTDNFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.546933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16422822
• LogD (pH = 7.4): 3.4986868
• Log P: 4.7442236
• 摩尔折射率: 148.7261 cm^3
• 极化性: 59.057404 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.99
• LOG S: -5.62
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6