N-ethyl-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 697413
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N1(C(=O)NCC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCNC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3O/c1-4-20-18(23)22-11-5-10-21(17(13-22)14(2)3)12-15-6-8-16(19)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,20,23)
• InChIKey: IRQVRVSXSWYVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.09033215
• LogD (pH = 7.4): 1.864394
• Log P: 2.742327
• 摩尔折射率: 91.7402 cm^3
• 极化性: 35.217854 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4