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

• ChemBase编号: 396929
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C26H28N4O3S/c1-18-24(15-28-25(31)20-7-13-34-17-20)23-6-8-30(16-21(23)14-27-18)26(32)19-2-4-22(5-3-19)29-9-11-33-12-10-29/h2-5,7,13-14,17H,6,8-12,15-16H2,1H3,(H,28,31)
• InChIKey: UDTOQMBPZOKKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(morpholin-4-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[4-(morpholin-4-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[4-(4-morpholinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.247276
• LogD (pH = 7.4): 2.4153996
• Log P: 2.4180725
• 摩尔折射率: 134.4832 cm^3
• 极化性: 49.827866 Å^3
• 极化表面积: 74.77 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: 2.68
• LOG S: -6.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5