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

• ChemBase编号: 509628
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: n1c(csc1C)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2csc(n2)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H29N3O4S/c1-15-22-17(14-28-15)11-21-10-16-3-4-19(20(9-16)25-2)27-13-18(24)12-23-5-7-26-8-6-23/h3-4,9,14,18,21,24H,5-8,10-13H2,1-2H3
• InChIKey: YGAWSDCNFGXRTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9728279
• LogD (pH = 7.4): 0.61882436
• Log P: 0.9738638
• 摩尔折射率: 109.028 cm^3
• 极化性: 42.88079 Å^3
• 极化表面积: 76.08 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: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.91
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 9