1-{2-[ethyl(methyl)amino]acetyl}-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 687891
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(CN(C(=O)CN(CC)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCN(CC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O2/c1-5-22(4)14-20(26)23-11-10-19(25)24(18(13-23)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: LGMONLPBBIHGEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2346006
• LogD (pH = 7.4): 1.4908801
• Log P: 2.0204961
• 摩尔折射率: 101.1109 cm^3
• 极化性: 38.984745 Å^3
• 极化表面积: 43.86 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: 2.67
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6