1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 680671
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]cn2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H30N4O3S/c1-26-20-10-16(11-21-5-4-17-12-22-15-23-17)2-3-19(20)27-14-18(25)13-24-6-8-28-9-7-24/h2-3,10,12,15,18,21,25H,4-9,11,13-14H2,1H3,(H,22,23)
• InChIKey: NYNQKSXSJQRGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• 摩尔折射率: 113.3187 cm^3
• 极化性: 44.276318 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 13.926001
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.054881
• LogD (pH = 7.4): -1.603276
• Log P: 0.8902082

Provided by Chembridge

• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.22