1-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)furan-2-carbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 687311
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O3/c1-16(2)20-14-25(22(26)21-10-9-19(28-21)15-27-3)12-4-11-24(20)13-17-5-7-18(23)8-6-17/h5-10,16,20H,4,11-15H2,1-3H3
• InChIKey: ZARZHQFWMFGBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)furan-2-carbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[5-(methoxymethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.928207
• LogD (pH = 7.4): 2.6590927
• Log P: 3.2055874
• 摩尔折射率: 107.9242 cm^3
• 极化性: 41.03636 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.88
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6