1-[2-(dimethylamino)acetyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 681079
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(CN(C(=O)CN(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)17-12-22(19(25)13-21(3)4)10-9-18(24)23(17)11-15-5-7-16(20)8-6-15/h5-8,14,17H,9-13H2,1-4H3
• InChIKey: MFWSCKHFQNRNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(N,N-dimethylglycyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3266487
• LogD (pH = 7.4): 1.3102524
• Log P: 1.6636882
• 摩尔折射率: 96.3623 cm^3
• 极化性: 37.147636 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5