1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)pentan-1-one

• ChemBase编号: 395376
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(N2CCOCC2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCC(N1CCOCC1)C
• InChI: InChI=1S/C19H28N2O4/c1-15(20-8-10-24-11-9-20)6-7-19(22)21-13-18(14-21)25-17-5-3-4-16(12-17)23-2/h3-5,12,15,18H,6-11,13-14H2,1-2H3
• InChIKey: FWIGDFZBZDWJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• 别名: 4-{4-[3-(3-methoxyphenoxy)-1-azetidinyl]-1-methyl-4-oxobutyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5532413
• LogD (pH = 7.4): 1.0706998
• Log P: 1.4069313
• 摩尔折射率: 95.3526 cm^3
• 极化性: 37.600273 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7