N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

• ChemBase编号: 363714
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H27N3O3/c1-16-14-26-17(2)25(28-16)19-8-9-23-20(12-19)13-22(31-23)15-27-24(29)10-7-18-5-4-6-21(11-18)30-3/h4-6,8-9,11-12,14,22H,7,10,13,15H2,1-3H3,(H,27,29)
• InChIKey: MLJNBYOYDMJVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.179382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9187675
• LogD (pH = 7.4): 2.9188008
• Log P: 2.9188013
• 摩尔折射率: 118.3141 cm^3
• 极化性: 47.335953 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.13
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6