N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 397530
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CCc1cccs1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22N4O2S2/c1-15-21(18-7-9-26(25-18)8-6-17-3-2-12-29-17)30-22(24-15)23-14-16-4-5-19-20(13-16)28-11-10-27-19/h2-5,7,9,12-13H,6,8,10-11,14H2,1H3,(H,23,24)
• InChIKey: SCYVESUIPWGIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[2-(2-thienyl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.504373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5407634
• LogD (pH = 7.4): 4.5416884
• Log P: 4.5417
• 摩尔折射率: 130.9146 cm^3
• 极化性: 46.275623 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.76
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7