N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 761764
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1)O
• InChI: InChI=1S/C27H30N2O5/c1-32-23-11-7-12-24(14-23)33-19-22(30)15-28-27(31)18-29-16-21-10-5-6-13-25(21)34-26(17-29)20-8-3-2-4-9-20/h2-14,22,26,30H,15-19H2,1H3,(H,28,31)
• InChIKey: ARUIQIGWZRTYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.0313225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8353908
• LogD (pH = 7.4): 3.03004
• Log P: 3.1204467
• 摩尔折射率: 129.1591 cm^3
• 极化性: 50.73711 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.52
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8