1-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 750860
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: n1c(c(sc1)CCCNCc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCCc1scnc1C
• InChI: InChI=1S/C21H31N3O3S/c1-17-21(28-16-23-17)6-3-7-22-13-18-4-2-5-20(12-18)27-15-19(25)14-24-8-10-26-11-9-24/h2,4-5,12,16,19,22,25H,3,6-11,13-15H2,1H3
• InChIKey: YIYMCRPWOYYOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4186106
• LogD (pH = 7.4): -0.36509955
• Log P: 1.9240378
• 摩尔折射率: 112.5319 cm^3
• 极化性: 43.94459 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11