[1-(3,4-dimethoxyphenyl)propan-2-yl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 794103
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(nnn(c1)CCN(C(Cc1cc(c(cc1)OC)OC)C)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(N(CCn1nnc(c1)C(=O)N1CCSCC1)C)C
• InChI: InChI=1S/C21H31N5O3S/c1-16(13-17-5-6-19(28-3)20(14-17)29-4)24(2)7-8-26-15-18(22-23-26)21(27)25-9-11-30-12-10-25/h5-6,14-16H,7-13H2,1-4H3
• InChIKey: MZUJVZBEMBDWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,4-dimethoxyphenyl)propan-2-yl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [1-(3,4-dimethoxyphenyl)propan-2-yl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: 1-(3,4-dimethoxyphenyl)-N-methyl-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8892369
• LogD (pH = 7.4): 0.78600943
• Log P: 2.198243
• 摩尔折射率: 131.9102 cm^3
• 极化性: 45.87309 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.32
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7