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

• ChemBase编号: 419390
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N1CCCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H32FN3O2/c1-17(2)25-12-13-27-19(16-25)14-21(26)24-9-5-8-23(10-11-24)15-18-6-3-4-7-20(18)22/h3-4,6-7,17,19H,5,8-16H2,1-2H3
• InChIKey: UHDWZFOZOZVMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 1-(2-fluorobenzyl)-4-[(4-isopropyl-2-morpholinyl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7089514
• LogD (pH = 7.4): 1.3936669
• Log P: 1.934479
• 摩尔折射率: 106.0443 cm^3
• 极化性: 41.100372 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.72
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5