3-(2-amino-1,3-thiazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 788674
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCc1nc(sc1)N)CCCC2
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H22N4OS/c20-19-22-13(11-25-19)6-8-18(24)21-10-12-5-7-17-15(9-12)14-3-1-2-4-16(14)23-17/h5,7,9,11,23H,1-4,6,8,10H2,(H2,20,22)(H,21,24)
• InChIKey: AQWXFPPTXHRFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.463239
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8387923
• LogD (pH = 7.4): 2.899083
• Log P: 2.8999119
• 摩尔折射率: 100.8566 cm^3
• 极化性: 39.07443 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5