4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 599222
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N1(C(=O)N(C)C)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)N(C)C)C
• InChI: InChI=1S/C18H28FN3O/c1-14(2)17-13-22(18(23)20(3)4)11-5-10-21(17)12-15-6-8-16(19)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3
• InChIKey: QZAIQYINWDYYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-N,N-dimethyl-1,4-diazepane-1-carboxamide
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-N,N-dimethyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.016162153
• LogD (pH = 7.4): 1.789588
• Log P: 2.609195
• 摩尔折射率: 91.8883 cm^3
• 极化性: 35.217854 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3