2-[(2-chloroethyl)(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 126076
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: CN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CCCl
• Canonical SMILES: ClCCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)C
• InChI: InChI=1S/C19H22ClNO3/c1-21(13-12-20)14-15-24-18(22)19(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,23H,12-15H2,1H3
• InChIKey: QMMKHOXGBKDMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloroethyl)(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: benzilylcholine mustard
• 别名: N-2-chloroethyl-N-methyl 2-aminoethyl benzilate; α-Hydroxy-α-phenylbenzeneacetic acid 2-[(2-chloroethyl)methylamino]ethyl ester; Benzilylcholine mustard

登记号

• CAS号: 5746-42-9
• PubChem SID: 162220417
• PubChem CID: 6453495
• Chemspider ID: 4955866
• 维基百科标题: Benzilylcholine_mustard

理论计算性质

• Acid pKa: 11.05041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7068064
• LogD (pH = 7.4): 3.1828
• Log P: 3.3865755
• 摩尔折射率: 95.6136 cm^3
• 极化性: 37.52519 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true