3-(pyridin-2-yl)-3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 742553
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1c2c(sc1CNC(=O)CC(c1ncccc1)c1ccncc1)CCCC2
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccncc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H22N4OS/c26-20(24-14-21-25-18-6-1-2-7-19(18)27-21)13-16(15-8-11-22-12-9-15)17-5-3-4-10-23-17/h3-5,8-12,16H,1-2,6-7,13-14H2,(H,24,26)
• InChIKey: BULMABHWJHOUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(pyridin-2-yl)-3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.307954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3737953
• LogD (pH = 7.4): 2.5008178
• Log P: 2.5026996
• 摩尔折射率: 104.7619 cm^3
• 极化性: 40.538403 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.66
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6