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

• ChemBase编号: 454195
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: n1c(c(sc1)CCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1scnc1C
• InChI: InChI=1S/C21H31N3O3S/c1-16-21(28-15-23-16)7-8-22-12-17-5-6-19(26-2)11-20(17)27-14-18(25)13-24-9-3-4-10-24/h5-6,11,15,18,22,25H,3-4,7-10,12-14H2,1-2H3
• InChIKey: DLNSVWDSGXRODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.231968
• LogD (pH = 7.4): -1.1135392
• Log P: 1.9460958
• 摩尔折射率: 112.817 cm^3
• 极化性: 43.928394 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: 2.33
• LOG S: -2.59
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10