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

• ChemBase编号: 780764
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H22FN5O/c1-12-16(15-6-7-22-9-13(15)10-23-12)11-24-20(27)5-4-19-25-17-3-2-14(21)8-18(17)26-19/h2-3,8,10,22H,4-7,9,11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: JASQHGWSUCVUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-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: 11.900676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2627568
• LogD (pH = 7.4): -0.49741635
• Log P: 1.003275
• 摩尔折射率: 100.8426 cm^3
• 极化性: 39.563293 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.69
• LOG S: -1.17
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5