1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 627751
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: c12c(CN(CCC(=O)N3CCN(Cc4c(F)cccc4)CCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H34FN3O3/c1-20-17-29(19-22-8-9-23(32-2)16-25(22)33-20)13-10-26(31)30-12-5-11-28(14-15-30)18-21-6-3-4-7-24(21)27/h3-4,6-9,16,20H,5,10-15,17-19H2,1-2H3
• InChIKey: TURWTNFFOPIXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-8-methoxy-2-methyl-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): -1.133381
• LogD (pH = 7.4): 2.1047127
• Log P: 2.97401
• 摩尔折射率: 128.121 cm^3
• 极化性: 49.507412 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 4.35
• LOG S: -2.04
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5