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

• ChemBase编号: 839964
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(NC(=O)N(Cc3ncccc3)CC3OCCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C19H21N5O2S/c1-13-7-8-16-18(23-27-22-16)17(13)21-19(25)24(12-15-6-4-10-26-15)11-14-5-2-3-9-20-14/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H,21,25)
• InChIKey: CGJZOIMTFOWSIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9710417
• LogD (pH = 7.4): 2.9884067
• Log P: 2.9886749
• 摩尔折射率: 105.1029 cm^3
• 极化性: 40.444298 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.99
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5