[2-(1H-indol-1-yl)ethyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 325705
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(ncc(s1)CN(CCn1ccc2c1cccc2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H24N4OS/c1-21(8-9-22-7-6-16-4-2-3-5-18(16)22)15-17-14-20-19(25-17)23-10-12-24-13-11-23/h2-7,14H,8-13,15H2,1H3
• InChIKey: KYJICLUBYXBYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8454168
• LogD (pH = 7.4): 2.617309
• Log P: 3.4038272
• 摩尔折射率: 102.6418 cm^3
• 极化性: 40.172966 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6