N-[(3,4-dimethoxyphenyl)methyl]-2-{[(2S)-1-hydroxypropan-2-yl]amino}-5-nitrobenzamide

• ChemBase编号: 179594
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: c1(cc(c(cc1)OC)OC)CNC(=O)c1c(ccc(c1)[N+](=O)[O-])N[C@H](CO)C
• Canonical SMILES: OC[C@@H](Nc1ccc(cc1C(=O)NCc1ccc(c(c1)OC)OC)[N+](=O)[O-])C
• InChI: InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)/t12-/m0/s1
• InChIKey: ZISFCTXLAXIEMV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{[(2S)-1-hydroxypropan-2-yl]amino}-5-nitrobenzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{[(2S)-1-hydroxypropan-2-yl]amino}-5-nitrobenzamide
• 别名: N-[(3,4-Dimethoxyphenyl)methyl]-2-[[(1S)-2-hydroxy-1-methylethyl]amino]-5-nitro-benzamide; (S)-Xanthoanthrafil

登记号

• CAS号: 247567-47-1
• PubChem SID: 164235504
• PubChem CID: 29919043

理论计算性质

• 极化性: 38.852085 Å^3
• 极化表面积: 125.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.109567
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.245928
• LogD (pH = 7.4): 2.245928
• Log P: 2.245928
• 摩尔折射率: 105.8017 cm^3

详细说明

Toronto Research Chemicals - X500010

Intermediate in the preparation of cGMP-phosphodiesterase inhibitors.

参考文献

• Luddens, H., et al.: Eur. J. Pharmacol., 344, 269 (1998)