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

• ChemBase编号: 767455
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)NCc2occc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H28FN3O2/c1-16(2)20-15-25(21(26)23-13-19-5-3-12-27-19)11-4-10-24(20)14-17-6-8-18(22)9-7-17/h3,5-9,12,16,20H,4,10-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: HRVDUOJPVVGGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.466238
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5182441
• LogD (pH = 7.4): 2.2923057
• Log P: 3.1702387
• 摩尔折射率: 103.9951 cm^3
• 极化性: 39.842213 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.0
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5