3-ethoxy-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 745634
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C(CN(C(=O)CCOCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O2/c1-4-25-13-10-20(24)23-12-5-11-22(19(15-23)16(2)3)14-17-6-8-18(21)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3
• InChIKey: ICCYTXNMXMECHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}propan-1-one
• 别名: 4-(3-ethoxypropanoyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23718885
• LogD (pH = 7.4): 2.0107353
• Log P: 2.9150875
• 摩尔折射率: 99.3196 cm^3
• 极化性: 38.45785 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7