1-(2-chloro-4,5-difluorobenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 457876
• 分子式: C18H18ClF2N3O
• 平均质量: 365.8048264
• 单一同位素质量: 365.11064633
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)c(cc(c(c1)F)F)Cl
• Canonical SMILES: Clc1cc(F)c(cc1C(=O)N1CCCN(CC1)Cc1ccncc1)F
• InChI: InChI=1S/C18H18ClF2N3O/c19-15-11-17(21)16(20)10-14(15)18(25)24-7-1-6-23(8-9-24)12-13-2-4-22-5-3-13/h2-5,10-11H,1,6-9,12H2
• InChIKey: QXOVJPOFWPCURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,5-difluorobenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-chloro-4,5-difluorobenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2-chloro-4,5-difluorobenzoyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8428554
• LogD (pH = 7.4): 2.350601
• Log P: 2.5745668
• 摩尔折射率: 93.5386 cm^3
• 极化性: 34.998756 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3