(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 625703
• 分子式: C20H22N2S
• 平均质量: 322.46708
• 单一同位素质量: 322.15036971
• SMILES: n1c(sc2c1CCCC2)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nc2c(s1)CCCC2)CC#Cc1ccccc1
• InChI: InChI=1S/C20H22N2S/c1-2-14-22(15-8-11-17-9-4-3-5-10-17)16-20-21-18-12-6-7-13-19(18)23-20/h2-5,9-10H,1,6-7,12-16H2
• InChIKey: AFFNPXKSMBDSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.46947
• LogD (pH = 7.4): 5.0203795
• Log P: 5.034778
• 摩尔折射率: 95.5398 cm^3
• 极化性: 37.256695 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.29
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7