N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 522003
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24(10-18-22-15-7-6-14(21)9-16(15)23-18)20(25)13-8-12-4-3-5-17(26-2)19(12)27-11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: NFXHQJMVEFFBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.3856585
• Log P: 2.3880217
• 摩尔折射率: 97.663 cm^3
• 极化性: 38.62062 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.069265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2382321

Provided by Chembridge

• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1