3-(2-amino-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 703202
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: n1c(scc1CCC(=O)NCc1c2c(sc1)CCCC2)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H19N3OS2/c16-15-18-11(9-21-15)5-6-14(19)17-7-10-8-20-13-4-2-1-3-12(10)13/h8-9H,1-7H2,(H2,16,18)(H,17,19)
• InChIKey: UJEDUNLSVCOGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.888818
• LogD (pH = 7.4): 2.9491086
• Log P: 2.9499378
• 摩尔折射率: 86.7825 cm^3
• 极化性: 32.56634 Å^3
• 极化表面积: 68.01 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: 2
• Log P: 2.39
• LOG S: -3.58
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5