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

• ChemBase编号: 578406
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(nnn(c1)CCN(Cc1cc(c(cc1)OC)OCC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C20H29N5O3S/c1-4-28-19-13-16(5-6-18(19)27-3)14-23(2)7-8-25-15-17(21-22-25)20(26)24-9-11-29-12-10-24/h5-6,13,15H,4,7-12,14H2,1-3H3
• InChIKey: JEWQSXPQGUQQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6169946
• LogD (pH = 7.4): 1.1471184
• Log P: 1.8498147
• 摩尔折射率: 127.485 cm^3
• 极化性: 44.109447 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: 1.69
• LOG S: -2.61
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6