N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylacetamide

• ChemBase编号: 750552
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(CN(CC(=O)N(CC)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H32FN3O/c1-5-22(4)20(25)15-23-11-6-12-24(19(14-23)16(2)3)13-17-7-9-18(21)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3
• InChIKey: UOCXLAUURVHQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylacetamide
• IUPAC传统名: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylacetamide
• 别名: N-ethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5510314
• LogD (pH = 7.4): 1.1481649
• Log P: 2.7436948
• 摩尔折射率: 101.5958 cm^3
• 极化性: 39.288303 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6