N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 448162
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)CN3CCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30N4O4/c1-17-21(14-27-24(30)16-28-7-2-3-8-28)20-6-9-29(15-19(20)13-26-17)25(31)18-4-5-22-23(12-18)33-11-10-32-22/h4-5,12-13H,2-3,6-11,14-16H2,1H3,(H,27,30)
• InChIKey: FAUQNUXMNMIBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8427515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6084577
• LogD (pH = 7.4): 0.20563814
• Log P: 0.7043411
• 摩尔折射率: 125.1312 cm^3
• 极化性: 47.629894 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5