methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 782055
• 分子式: C20H29N5O4S
• 平均质量: 435.54036
• 单一同位素质量: 435.19402543
• SMILES: c1(nnn(c1)CCN(Cc1c(cc(c(c1)OC)OC)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(CCn1nnc(c1)C(=O)N1CCSCC1)C)OC
• InChI: InChI=1S/C20H29N5O4S/c1-23(13-15-11-18(28-3)19(29-4)12-17(15)27-2)5-6-25-14-16(21-22-25)20(26)24-7-9-30-10-8-24/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: MDPOVLYQMWGNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-(2,4,5-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4588677
• LogD (pH = 7.4): 1.0834049
• Log P: 1.3353354
• 摩尔折射率: 129.1996 cm^3
• 极化性: 44.811768 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.17
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6