1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 83608
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: N(=C\1/c2c(cccc2)C=CC1=O)/Nc1ccc(cc1)N(CCCl)CC
• Canonical SMILES: ClCCN(c1ccc(cc1)N/N=C\1/C(=O)C=Cc2c1cccc2)CC
• InChI: InChI=1S/C20H20ClN3O/c1-2-24(14-13-21)17-10-8-16(9-11-17)22-23-20-18-6-4-3-5-15(18)7-12-19(20)25/h3-12,22H,2,13-14H2,1H3
• InChIKey: GWANZBFSRPKQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)naphthalen-2-one
• 别名: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazono)-1,2-dihydronaphthalen-2-one

登记号

• MDL号: MFCD00101245
• PubChem SID: 162070725
• PubChem CID: 5709261

理论计算性质

• Acid pKa: 15.656938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.415274
• LogD (pH = 7.4): 5.450026
• Log P: 5.4505053
• 摩尔折射率: 106.4232 cm^3
• 极化性: 38.62295 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false