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

• ChemBase编号: 545171
• 分子式: C14H23N3OS2
• 平均质量: 313.48192
• 单一同位素质量: 313.12825437
• SMILES: c1(ncc(s1)CN(C1CCSCC1)C)N1CCOCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C14H23N3OS2/c1-16(12-2-8-19-9-3-12)11-13-10-15-14(20-13)17-4-6-18-7-5-17/h10,12H,2-9,11H2,1H3
• InChIKey: UHJHPBWPOKQPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}thian-4-amine
• 别名: N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9648997
• LogD (pH = 7.4): 0.70481527
• Log P: 2.1323285
• 摩尔折射率: 87.0227 cm^3
• 极化性: 33.325237 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4