1-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 711209
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(CC1)(C(=O)NCc1c2c(cnc1C)CNCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O2/c1-14-19(18-7-10-22-11-15(18)12-23-14)13-24-20(25)21(8-9-21)16-3-5-17(26-2)6-4-16/h3-6,12,22H,7-11,13H2,1-2H3,(H,24,25)
• InChIKey: FPOGYNFDKKTAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.146956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.287111
• LogD (pH = 7.4): 0.24512655
• Log P: 1.7417392
• 摩尔折射率: 101.4258 cm^3
• 极化性: 39.225822 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 0.81
• LOG S: -1.15
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5