propan-2-yl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate

• ChemBase编号: 161184
• 分子式: C19H27Cl2N3O2
• 平均质量: 400.34258
• 单一同位素质量: 399.14803248
• SMILES: c1c(cc2c(c1)n(c(n2)CCCC(=O)OC(C)C)C)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)OC(C)C)CCCl
• InChI: InChI=1S/C19H27Cl2N3O2/c1-14(2)26-19(25)6-4-5-18-22-16-13-15(7-8-17(16)23(18)3)24(11-9-20)12-10-21/h7-8,13-14H,4-6,9-12H2,1-3H3
• InChIKey: TZFYAAMUDJPIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate
• IUPAC传统名: isopropyl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoate
• 别名: 5-[Bis(2-chloroethyl)-amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Isopropyl Ester; Isopropyl 4-(5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl)butanoate; Bendamustine Isopropyl Ester

登记号

• PubChem SID: 162255319
• PubChem CID: 53258886

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.238187
• LogD (pH = 7.4): 4.1644597
• Log P: 4.231977
• 摩尔折射率: 106.8519 cm^3
• 极化性: 42.200874 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B132510

Bendamustine (B132500) impurity.