(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase编号: 452113
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12nc(cn1ncs2)C(NCc1cc(c(cc1)OCC=C)CC=C)C
• Canonical SMILES: C=CCc1cc(CNC(c2cn3c(n2)scn3)C)ccc1OCC=C
• InChI: InChI=1S/C19H22N4OS/c1-4-6-16-10-15(7-8-18(16)24-9-5-2)11-20-14(3)17-12-23-19(22-17)25-13-21-23/h4-5,7-8,10,12-14,20H,1-2,6,9,11H2,3H3
• InChIKey: HKDNIJXHXKXMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC传统名: (1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• 别名: N-[3-allyl-4-(allyloxy)benzyl]-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1298923
• LogD (pH = 7.4): 3.8407211
• Log P: 4.3879046
• 摩尔折射率: 123.3546 cm^3
• 极化性: 38.97418 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.62
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 9