1-{4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 627204
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: c1(CN2CCN(C(=O)CC3NCCOC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1c(F)cccc1Cl)CC1NCCOC1
• InChI: InChI=1S/C18H25ClFN3O2/c19-16-3-1-4-17(20)15(16)12-22-6-2-7-23(9-8-22)18(24)11-14-13-25-10-5-21-14/h1,3-4,14,21H,2,5-13H2
• InChIKey: SMQRYTXXWJAKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 1-(2-chloro-6-fluorobenzyl)-4-(3-morpholinylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8160844
• LogD (pH = 7.4): 0.7726179
• Log P: 1.3820927
• 摩尔折射率: 96.387 cm^3
• 极化性: 37.49714 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4