N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 621488
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(OCC=C)ccc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C27H29N3O4S/c1-3-14-34-24-11-7-10-22(15-24)27(31)30-13-12-25-23(18-30)16-28-20(2)26(25)17-29-35(32,33)19-21-8-5-4-6-9-21/h3-11,15-16,29H,1,12-14,17-19H2,2H3
• InChIKey: UDPLFZLYJDVQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({7-[3-(allyloxy)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6698878
• LogD (pH = 7.4): 2.835724
• Log P: 2.8391924
• 摩尔折射率: 137.1671 cm^3
• 极化性: 52.95044 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.12
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8