N-ethyl-3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide

• ChemBase编号: 538982
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)NCC)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-4-22-19(25)9-11-23-12-10-20(26)24(18(14-23)15(2)3)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,25)
• InChIKey: OGEVWXFADWRONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide
• IUPAC传统名: N-ethyl-3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}propanamide
• 别名: N-ethyl-3-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.905634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9820967
• LogD (pH = 7.4): 0.7271451
• Log P: 2.0338328
• 摩尔折射率: 100.9136 cm^3
• 极化性: 38.984745 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7