1-(5-chloro-2-fluorobenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 645220
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C18H19ClFN3O/c1-13-11-15(5-6-21-13)22-7-2-8-23(10-9-22)18(24)16-12-14(19)3-4-17(16)20/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: BQWZHFSXMCXJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-fluorobenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-chloro-2-fluorobenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(5-chloro-2-fluorobenzoyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2819456
• LogD (pH = 7.4): 1.4768932
• Log P: 2.7298822
• 摩尔折射率: 93.7996 cm^3
• 极化性: 34.799904 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2