1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 745523
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C(N2CCOCC2)CC)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1cccc(c1)CC)N1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-3-15-6-5-7-16(12-15)24-17-13-21(14-17)19(22)18(4-2)20-8-10-23-11-9-20/h5-7,12,17-18H,3-4,8-11,13-14H2,1-2H3
• InChIKey: QMLIAGOJEJQSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: 4-(1-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9089926
• LogD (pH = 7.4): 2.6461663
• Log P: 2.6716304
• 摩尔折射率: 93.6763 cm^3
• 极化性: 36.83705 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6