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

• ChemBase编号: 735111
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: n1c(c(sc1)CCCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCCc1scnc1C
• InChI: InChI=1S/C22H33N3O3S/c1-17-22(29-16-24-17)6-5-9-23-13-18-7-8-20(27-2)21(12-18)28-15-19(26)14-25-10-3-4-11-25/h7-8,12,16,19,23,26H,3-6,9-11,13-15H2,1-2H3
• InChIKey: JSGKSNKJZVAABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.904966
• LogD (pH = 7.4): -1.2105387
• Log P: 2.3906646
• 摩尔折射率: 117.4616 cm^3
• 极化性: 45.769028 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.15
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11