3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

• ChemBase编号: 346298
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H22N4O2S/c24-17(10-12-23-15-7-3-1-5-13(15)22-19(23)25)20-11-9-18-21-14-6-2-4-8-16(14)26-18/h1,3,5,7H,2,4,6,8-12H2,(H,20,24)(H,22,25)
• InChIKey: MSOTZMZAEKXPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
• 别名: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.911453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4733922
• LogD (pH = 7.4): 2.4741817
• Log P: 2.4741929
• 摩尔折射率: 101.4575 cm^3
• 极化性: 38.052956 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6