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

• ChemBase编号: 379568
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: n1c(scc1C)CNCc1cc(c(OCC(CN2CCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2scc(n2)C)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C20H29N3O3S/c1-15-14-27-20(22-15)11-21-10-16-5-6-18(19(9-16)25-2)26-13-17(24)12-23-7-3-4-8-23/h5-6,9,14,17,21,24H,3-4,7-8,10-13H2,1-2H3
• InChIKey: JECLEZKSANJCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.278929
• LogD (pH = 7.4): -0.09746072
• Log P: 1.5981617
• 摩尔折射率: 107.4945 cm^3
• 极化性: 42.170536 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9