(5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 531396
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O3/c1-15(2)19-13-24(21(26)20-9-8-18(14-25)27-20)11-3-10-23(19)12-16-4-6-17(22)7-5-16/h4-9,15,19,25H,3,10-14H2,1-2H3
• InChIKey: DSZMXYWIBSUNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}furan-2-yl)methanol
• 别名: (5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28503856
• LogD (pH = 7.4): 2.0159338
• Log P: 2.562461
• 摩尔折射率: 103.173 cm^3
• 极化性: 39.12952 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5