1-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase编号: 442598
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-24-14-17-7-8-18(25-17)19(23)22-10-2-9-21(11-12-22)13-15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3
• InChIKey: JSIFSFUSMUYYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6450063
• LogD (pH = 7.4): 2.868649
• Log P: 2.9665902
• 摩尔折射率: 98.9154 cm^3
• 极化性: 37.32431 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5