N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 828122
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: [nH]1c2c(c3c1cc(C(=O)N(Cc1nccs1)CCO)cc3)CCCC2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)Cc1nccs1
• InChI: InChI=1S/C19H21N3O2S/c23-9-8-22(12-18-20-7-10-25-18)19(24)13-5-6-15-14-3-1-2-4-16(14)21-17(15)11-13/h5-7,10-11,21,23H,1-4,8-9,12H2
• InChIKey: HSRAMSTYMBCMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.408146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.352485
• LogD (pH = 7.4): 2.352676
• Log P: 2.3526785
• 摩尔折射率: 98.9703 cm^3
• 极化性: 38.35522 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5