3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 528295
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c2c(sc1C)ccc(NC(=O)N(Cc1ccncc1)CC1OCCC1)c2
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O2S/c1-14-22-18-11-16(4-5-19(18)27-14)23-20(25)24(13-17-3-2-10-26-17)12-15-6-8-21-9-7-15/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25)
• InChIKey: UHDHKJCBODGRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-methyl-1,3-benzothiazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.857355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4027948
• LogD (pH = 7.4): 2.511809
• Log P: 2.5134432
• 摩尔折射率: 105.6129 cm^3
• 极化性: 41.255695 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5