N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 556540
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/C(C)C)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-5-10-26(24,25)21-12-18-15(4)20-11-16-13-22(9-8-17(16)18)19(23)7-6-14(2)3/h6-7,11,14,21H,5,8-10,12-13H2,1-4H3/b7-6+
• InChIKey: YEMDFZMOGAPNGI-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2715203
• LogD (pH = 7.4): 1.4378822
• Log P: 1.4408123
• 摩尔折射率: 105.0015 cm^3
• 极化性: 40.68326 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.97
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3