N,N-dimethyl-2-{methyl[2-(quinolin-4-yloxy)hex-5-en-1-yl]amino}acetamide

• ChemBase编号: 524497
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(CN(CC(Oc1c2c(ncc1)cccc2)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ccnc2c1cccc2)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-6-9-16(14-23(4)15-20(24)22(2)3)25-19-12-13-21-18-11-8-7-10-17(18)19/h5,7-8,10-13,16H,1,6,9,14-15H2,2-4H3
• InChIKey: ZZHREMBTMUJZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{methyl[2-(quinolin-4-yloxy)hex-5-en-1-yl]amino}acetamide
• IUPAC传统名: N,N-dimethyl-2-{methyl[2-(quinolin-4-yloxy)hex-5-en-1-yl]amino}acetamide
• 别名: N,N-dimethyl-2-{methyl[2-(quinolin-4-yloxy)hex-5-en-1-yl]amino}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2911652
• LogD (pH = 7.4): 2.308819
• Log P: 2.6345134
• 摩尔折射率: 100.3507 cm^3
• 极化性: 40.40208 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9