N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 346541
• 分子式: C27H27ClFN3O3
• 平均质量: 495.9729832
• 单一同位素质量: 495.17249764
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)Cl)C)C)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)C
• InChI: InChI=1S/C27H27ClFN3O3/c1-16-12-20(28)8-9-25(16)35-18(3)27(34)32-11-10-21-19(15-32)13-30-17(2)23(21)14-31-26(33)22-6-4-5-7-24(22)29/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,31,33)
• InChIKey: PHAUEHRDGMDSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.068932
• LogD (pH = 7.4): 4.2370744
• Log P: 4.2397485
• 摩尔折射率: 133.7222 cm^3
• 极化性: 50.571526 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6