N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 564374
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H19N3O3/c1-24-14-4-2-12(3-5-14)15(13-6-10-20-11-7-13)21-17(23)18(8-9-18)16(19)22/h2-7,10-11,15H,8-9H2,1H3,(H2,19,22)(H,21,23)
• InChIKey: YJZVYCVKJHRVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.542463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94103336
• LogD (pH = 7.4): 1.0457524
• Log P: 1.0473179
• 摩尔折射率: 88.0039 cm^3
• 极化性: 34.279827 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -1.2
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6