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

• ChemBase编号: 329752
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H33N3O3/c1-25(2,28-12-14-30-15-13-28)19-26-24(29)18-27-16-21-10-6-7-11-22(21)31-23(17-27)20-8-4-3-5-9-20/h3-11,23H,12-19H2,1-2H3,(H,26,29)
• InChIKey: XHWWVALYEHJWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44344187
• LogD (pH = 7.4): 2.5851467
• Log P: 2.7616992
• 摩尔折射率: 122.3318 cm^3
• 极化性: 48.030876 Å^3
• 极化表面积: 54.04 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: 4.08
• LOG S: -2.82
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6