2-(3-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 405660
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H25ClN2O3/c19-16-4-1-3-15(11-16)12-18(22)21-5-2-8-24-17(14-21)13-20-6-9-23-10-7-20/h1,3-4,11,17H,2,5-10,12-14H2
• InChIKey: XVLGDRWWDRDLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(3-chlorophenyl)acetyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63183516
• LogD (pH = 7.4): 1.5179808
• Log P: 1.5568187
• 摩尔折射率: 94.4897 cm^3
• 极化性: 36.970337 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4