3-(1,3-benzothiazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 458054
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc2ncsc2cc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc2c(c1)ncs2)C)c1cccnc1
• InChI: InChI=1S/C19H22N4OS/c1-3-4-7-17(14-6-5-10-20-12-14)23(2)19(24)22-15-8-9-18-16(11-15)21-13-25-18/h5-6,8-13,17H,3-4,7H2,1-2H3,(H,22,24)
• InChIKey: GRHPVGQRHBYHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 3-(1,3-benzothiazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N'-1,3-benzothiazol-5-yl-N-methyl-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.871468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7313175
• LogD (pH = 7.4): 3.7990685
• Log P: 3.8000243
• 摩尔折射率: 101.0623 cm^3
• 极化性: 39.535774 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6