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

• ChemBase编号: 581691
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: n1c(sc2c1CCCC2)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nc2c(s1)CCCC2)Cc1cscc1)CO
• InChI: InChI=1S/C17H24N2OS2/c1-2-14(11-20)19(9-13-7-8-21-12-13)10-17-18-15-5-3-4-6-16(15)22-17/h7-8,12,14,20H,2-6,9-11H2,1H3
• InChIKey: LSHCPHDIYUIOBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9875787
• LogD (pH = 7.4): 3.570064
• Log P: 3.8591218
• 摩尔折射率: 93.0861 cm^3
• 极化性: 36.017933 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.58
• LOG S: -3.7
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7