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

• ChemBase编号: 554219
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCN(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-14-22(12-11-21(3)4)10-9-19(24)23(18)13-16-5-7-17(20)8-6-16/h5-8,15,18H,9-14H2,1-4H3
• InChIKey: YXSUGHDMBQTPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9683897
• LogD (pH = 7.4): 0.7011975
• Log P: 2.5639398
• 摩尔折射率: 96.6812 cm^3
• 极化性: 37.44674 Å^3
• 极化表面积: 26.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 26.79 Å^2