N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 725482
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O3/c1-12-16(15-4-5-20-9-14(15)10-21-12)11-22-19(23)13-2-3-17-18(8-13)25-7-6-24-17/h2-3,8,10,20H,4-7,9,11H2,1H3,(H,22,23)
• InChIKey: YBNPZKPNYFXJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2317402
• LogD (pH = 7.4): -0.69949776
• Log P: 0.79710287
• 摩尔折射率: 94.5953 cm^3
• 极化性: 36.012753 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.01
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 3