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

• ChemBase编号: 496497
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(CN(CCC(=O)NCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H32FN3O/c1-4-22-20(25)10-13-23-11-5-12-24(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,(H,22,25)
• InChIKey: MAGOHTCSJLHUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.133713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1444354
• LogD (pH = 7.4): 0.1609042
• Log P: 2.7570314
• 摩尔折射率: 101.3985 cm^3
• 极化性: 39.288303 Å^3
• 极化表面积: 35.58 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: 2.67
• LOG S: -4.03
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7