[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 722754
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(CN2CCOCC2)ccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3OS/c1-15(20-16(2)25-17(3)21-20)22(4)13-18-6-5-7-19(12-18)14-23-8-10-24-11-9-23/h5-7,12,15H,8-11,13-14H2,1-4H3
• InChIKey: MQSNEFGIYFNMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(morpholin-4-ylmethyl)phenyl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[3-(4-morpholinylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24908172
• LogD (pH = 7.4): 3.05695
• Log P: 3.4399664
• 摩尔折射率: 105.5076 cm^3
• 极化性: 40.799232 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6