1-(4-methoxyphenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 740487
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1ncc(nc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H23N3O2/c1-13-9-21-15(10-20-13)11-22-17(23)19(12-18(19,2)3)14-5-7-16(24-4)8-6-14/h5-10H,11-12H2,1-4H3,(H,22,23)
• InChIKey: IMMSCIAMPCMPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.512514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5943524
• LogD (pH = 7.4): 1.594367
• Log P: 1.5943675
• 摩尔折射率: 91.2128 cm^3
• 极化性: 35.775665 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5