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

• ChemBase编号: 367858
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1c(O)cccc1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1ccccc1O)c1ccc(s1)C
• InChI: InChI=1S/C28H34N2O3S/c1-20-9-10-27(34-20)23-14-24-18-30(17-22-7-3-4-8-25(22)31)12-13-32-28(24)26(15-23)33-19-21-6-5-11-29(2)16-21/h3-4,7-10,14-15,21,31H,5-6,11-13,16-19H2,1-2H3
• InChIKey: UMIADNUDFXYLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol
• IUPAC传统名: 2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenol
• 别名: 2-{[9-[(1-methyl-3-piperidinyl)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: 8.577969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026532648
• LogD (pH = 7.4): 3.3973262
• Log P: 4.736354
• 摩尔折射率: 139.4043 cm^3
• 极化性: 55.10619 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 5.73
• LOG S: -5.77
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6