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

• ChemBase编号: 591877
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCN(CC1)Cc1ccncc1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-26-16-4-3-15(20)18(21)17(16)19(25)24-10-2-9-23(11-12-24)13-14-5-7-22-8-6-14/h3-8H,2,9-13H2,1H3
• InChIKey: JNSKZCKJSSPANH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19351672
• LogD (pH = 7.4): 1.6321553
• Log P: 1.8128508
• 摩尔折射率: 95.197 cm^3
• 极化性: 35.60468 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4