2-methoxy-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 541610
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-27-22(19-5-3-2-4-6-19)23(26)25-11-14-29-21-8-7-18(15-20(21)17-25)16-24-9-12-28-13-10-24/h2-8,15,22H,9-14,16-17H2,1H3
• InChIKey: WGCLDNRWNSOFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 4-[methoxy(phenyl)acetyl]-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2664672
• LogD (pH = 7.4): 2.2471592
• Log P: 2.297545
• 摩尔折射率: 111.7946 cm^3
• 极化性: 43.503445 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.6
• LOG S: -1.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4