N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 712748
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C25H32FN3O3/c1-18-15-28(16-20-7-10-22(31-2)13-24(20)32-18)17-25(30)27-14-23(29-11-3-4-12-29)19-5-8-21(26)9-6-19/h5-10,13,18,23H,3-4,11-12,14-17H2,1-2H3,(H,27,30)
• InChIKey: YVDJFEVOOQFHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.655313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21974172
• LogD (pH = 7.4): 2.5226634
• Log P: 3.090451
• 摩尔折射率: 122.8397 cm^3
• 极化性: 47.66733 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -2.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6