3-(4-methylphenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 861037
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-17-3-5-18(6-4-17)7-8-20(23)22-9-2-12-25-19(16-22)15-21-10-13-24-14-11-21/h3-6,19H,2,7-16H2,1H3
• InChIKey: DHXWBNORVCZFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(4-methylphenyl)propanoyl]-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): 0.98578036
• LogD (pH = 7.4): 1.8719262
• Log P: 1.9107641
• 摩尔折射率: 99.3271 cm^3
• 极化性: 38.69329 Å^3
• 极化表面积: 42.01 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: 2.15
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5