5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 466480
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(ncc(s1)CN1CC(OCC1)Cc1cc(OC)ccc1)N(C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(2)18-19-11-17(24-18)13-21-7-8-23-16(12-21)10-14-5-4-6-15(9-14)22-3/h4-6,9,11,16H,7-8,10,12-13H2,1-3H3
• InChIKey: WPNOKVDPDLOFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0364356
• LogD (pH = 7.4): 3.1269145
• Log P: 3.1948984
• 摩尔折射率: 98.0706 cm^3
• 极化性: 37.493248 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.04
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4