1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 849252
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCCN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-15-5-3-6-16(2)19(15)24-17-13-21(14-17)18(22)7-4-8-20-9-11-23-12-10-20/h3,5-6,17H,4,7-14H2,1-2H3
• InChIKey: SMSNEGPJLOJSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 4-{4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxobutyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.476631
• LogD (pH = 7.4): 1.9639263
• Log P: 2.1748703
• 摩尔折射率: 94.553 cm^3
• 极化性: 36.76277 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: 1.91
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6