1-(4-chloro-2-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 851139
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H19ClFN3O/c19-15-4-5-16(17(20)11-15)18(24)23-8-2-7-22(9-10-23)13-14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10,13H2
• InChIKey: BUTOKYRULDQYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(4-chloro-2-fluorobenzoyl)-4-(3-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): 0.78666437
• LogD (pH = 7.4): 2.2413151
• Log P: 2.431865
• 摩尔折射率: 93.3222 cm^3
• 极化性: 35.257435 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: 0.67
• LOG S: -1.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3