2-(3-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 651766
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-3-1-4-18(13-17)25-15-19(24)23-10-2-9-22(11-12-23)14-16-5-7-21-8-6-16/h1,3-8,13H,2,9-12,14-15H2
• InChIKey: XYPCJOKHJWSIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(3-chlorophenoxy)acetyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.574425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.030868495
• LogD (pH = 7.4): 1.6378822
• Log P: 1.951892
• 摩尔折射率: 98.3974 cm^3
• 极化性: 38.305264 Å^3
• 极化表面积: 45.67 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: 2.17
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5