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

• ChemBase编号: 773706
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)c2cc(c3cc(ccc3)C)ccc2)Cc2c(c(CNC(=O)C3OCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCCO1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C29H31N3O3/c1-19-6-3-7-21(14-19)22-8-4-9-23(15-22)29(34)32-12-11-25-24(18-32)16-30-20(2)26(25)17-31-28(33)27-10-5-13-35-27/h3-4,6-9,14-16,27H,5,10-13,17-18H2,1-2H3,(H,31,33)
• InChIKey: VONBCVOKFHDDPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3273804
• LogD (pH = 7.4): 3.4955182
• Log P: 3.4981916
• 摩尔折射率: 137.1209 cm^3
• 极化性: 53.346115 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: 3.71
• LOG S: -6.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5