({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 855048
• 分子式: C14H21N3S2
• 平均质量: 295.46664
• 单一同位素质量: 295.11768969
• SMILES: n1c(scc1C)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1scc(n1)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H21N3S2/c1-11-9-19-14(15-11)8-17(4)7-13-5-12(10-18-13)6-16(2)3/h5,9-10H,6-8H2,1-4H3
• InChIKey: ORIDSKAMKRMUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6511906
• LogD (pH = 7.4): 1.3095973
• Log P: 2.3567233
• 摩尔折射率: 83.7728 cm^3
• 极化性: 32.200546 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.97
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6