ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate

• ChemBase编号: 136379
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: CCOC(=O)CC1(COC1)NCc1cccc(c1)Cl
• Canonical SMILES: CCOC(=O)CC1(COC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-2-19-13(17)7-14(9-18-10-14)16-8-11-4-3-5-12(15)6-11/h3-6,16H,2,7-10H2,1H3
• InChIKey: IDFHLCJAYJHJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate
• IUPAC传统名: ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate
• 别名: Ethyl {3-[(3-chlorobenzyl)amino]-3-oxetanyl}acetate

登记号

• MDL号: MFCD14586440
• PubChem SID: 162230649
• PubChem CID: 71309766

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4996248
• LogD (pH = 7.4): 1.9357564
• Log P: 2.1183727
• 摩尔折射率: 73.0468 cm^3
• 极化性: 29.198942 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H18ClNO3

详细说明

Sigma Aldrich - L500275

Other Notes
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