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

• ChemBase编号: 565379
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(=O)NCc2ncc(nc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O3/c1-11-7-19-14(8-18-11)9-20-17(21)13-6-12-4-3-5-15(22-2)16(12)23-10-13/h3-5,7-8,13H,6,9-10H2,1-2H3,(H,20,21)
• InChIKey: IIDNEIOHPAAULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.43971565
• Log P: 0.4397162
• 摩尔折射率: 84.0679 cm^3
• 极化性: 32.78873 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.444325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43970105

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.49
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1