3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 635778
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1c(sc2c1CCCC2)C(NCc1cn(c2c1cccc2)CCC(=O)N)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H26N4OS/c1-14(21-24-17-7-3-5-9-19(17)27-21)23-12-15-13-25(11-10-20(22)26)18-8-4-2-6-16(15)18/h2,4,6,8,13-14,23H,3,5,7,9-12H2,1H3,(H2,22,26)
• InChIKey: LGIGFYBVIIHRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.295485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98349583
• LogD (pH = 7.4): 2.6951752
• Log P: 3.2458923
• 摩尔折射率: 108.5338 cm^3
• 极化性: 43.154102 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7