3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 314918
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1c2c(sc1CNCCC(=O)NCc1sccc1)CCCC2
• Canonical SMILES: O=C(NCc1cccs1)CCNCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N3OS2/c20-15(18-10-12-4-3-9-21-12)7-8-17-11-16-19-13-5-1-2-6-14(13)22-16/h3-4,9,17H,1-2,5-8,10-11H2,(H,18,20)
• InChIKey: CIGRQCNRTFLKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.008701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45430955
• LogD (pH = 7.4): 2.1027162
• Log P: 2.4912474
• 摩尔折射率: 89.8433 cm^3
• 极化性: 34.78664 Å^3
• 极化表面积: 54.02 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: 2.35
• LOG S: -3.65
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7