1-[2-methoxy-4-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 529072
• 分子式: C19H29N5O3S2
• 平均质量: 439.59526
• 单一同位素质量: 439.17118181
• SMILES: n1c([nH]nc1)SCCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCSc2[nH]ncn2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H29N5O3S2/c1-26-18-10-15(11-20-4-7-29-19-21-14-22-23-19)2-3-17(18)27-13-16(25)12-24-5-8-28-9-6-24/h2-3,10,14,16,20,25H,4-9,11-13H2,1H3,(H,21,22,23)
• InChIKey: DJSDIQIIGBVMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 7.100698
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6774547
• LogD (pH = 7.4): -0.71591
• Log P: -0.09550533
• 摩尔折射率: 120.96 cm^3
• 极化性: 46.54852 Å^3
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.64
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 11