3-[methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 818136
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(ncc(s1)CN(CCC(c1ccccc1)O)C)N1CCOCC1
• Canonical SMILES: OC(c1ccccc1)CCN(Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(8-7-17(22)15-5-3-2-4-6-15)14-16-13-19-18(24-16)21-9-11-23-12-10-21/h2-6,13,17,22H,7-12,14H2,1H3
• InChIKey: SNOTTXSGMYIFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amino]-1-phenylpropan-1-ol
• 别名: 3-{methyl[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]amino}-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.443495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13582754
• LogD (pH = 7.4): 1.6366404
• Log P: 2.4337661
• 摩尔折射率: 98.0101 cm^3
• 极化性: 37.510315 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.37
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7