3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 750103
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N4OS/c1-13-16(15-8-9-21-10-14(15)11-22-13)12-23-19(25)6-7-20-24-17-4-2-3-5-18(17)26-20/h2-5,11,21H,6-10,12H2,1H3,(H,23,25)
• InChIKey: SVOOAAPCOXAIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.217136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3144131
• LogD (pH = 7.4): 0.2179264
• Log P: 1.7145408
• 摩尔折射率: 102.7864 cm^3
• 极化性: 40.894993 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 1.39
• LOG S: -1.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5