N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 699796
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1ccncc1
• InChI: InChI=1S/C16H16N4OS/c1-20(16(21)5-3-12-6-8-17-9-7-12)11-13-2-4-14-15(10-13)19-22-18-14/h2,4,6-10H,3,5,11H2,1H3
• InChIKey: BNHWLGRTSJSKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2298362
• LogD (pH = 7.4): 2.344661
• Log P: 2.346402
• 摩尔折射率: 86.5203 cm^3
• 极化性: 33.895985 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.52
• LOG S: -1.48
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5