2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 672545
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(sc2c1c(cc(C(=O)NCCN1c3c(CC1)cccc3)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4OS/c1-12-10-14(11-16-17(12)22-19(20)25-16)18(24)21-7-9-23-8-6-13-4-2-3-5-15(13)23/h2-5,10-11H,6-9H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: ZDMZDERQSICLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4665575
• LogD (pH = 7.4): 3.5056705
• Log P: 3.5061867
• 摩尔折射率: 102.1459 cm^3
• 极化性: 38.63852 Å^3
• 极化表面积: 71.25 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: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4