N-({7-[3-(3-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 374583
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C29H30FN3O3/c1-19-27(17-32-28(34)20-9-12-36-13-10-20)26-8-11-33(18-24(26)16-31-19)29(35)23-6-2-4-21(14-23)22-5-3-7-25(30)15-22/h2-7,14-16,20H,8-13,17-18H2,1H3,(H,32,34)
• InChIKey: BDHNQNNMPMUWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({7-[3-(3-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-({7-[(3'-fluoro-3-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.14982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9340322
• LogD (pH = 7.4): 3.1021726
• Log P: 3.1048458
• 摩尔折射率: 137.3071 cm^3
• 极化性: 53.061718 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.51
• LOG S: -6.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5