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

• ChemBase编号: 513339
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O3/c1-13-18(17-6-7-22-9-16(17)10-23-13)11-24-21(25)15-8-14-4-3-5-19(26-2)20(14)27-12-15/h3-5,10,15,22H,6-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: JCEJLJYMNUTAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8546964
• LogD (pH = 7.4): -0.3224589
• Log P: 1.174154
• 摩尔折射率: 103.3046 cm^3
• 极化性: 39.90658 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.18
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4