1-(2,3-difluoro-6-methoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 701978
• 分子式: C18H20F2N2O2S
• 平均质量: 366.4254064
• 单一同位素质量: 366.12135533
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCN(CC1)Cc1cccs1)F)F
• InChI: InChI=1S/C18H20F2N2O2S/c1-24-15-6-5-14(19)17(20)16(15)18(23)22-8-3-7-21(9-10-22)12-13-4-2-11-25-13/h2,4-6,11H,3,7-10,12H2,1H3
• InChIKey: ZTHCKJAMUSKJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89906865
• LogD (pH = 7.4): 2.5577044
• Log P: 2.9434047
• 摩尔折射率: 94.2438 cm^3
• 极化性: 35.20004 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4