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

• ChemBase编号: 458847
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C20H20FN3O3/c1-26-17-4-2-3-12-9-13(11-27-19(12)17)20(25)22-8-7-18-23-15-6-5-14(21)10-16(15)24-18/h2-6,10,13H,7-9,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PTRDDEGPASMFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1347399
• LogD (pH = 7.4): 2.396558
• Log P: 2.4013584
• 摩尔折射率: 97.4657 cm^3
• 极化性: 38.621487 Å^3
• 极化表面积: 76.24 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: 2.54
• LOG S: -4.06
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5