4-(1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase编号: 319736
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-15-20(18-9-10-23-11-17(18)13-24-15)14-26-22(27)8-4-5-16-12-25-21-7-3-2-6-19(16)21/h2-3,6-7,12-13,23,25H,4-5,8-11,14H2,1H3,(H,26,27)
• InChIKey: MZHPDNGHSXLOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• 别名: 4-(1H-indol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.557664
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7768155
• LogD (pH = 7.4): 0.7554219
• Log P: 2.2520351
• 摩尔折射率: 107.9778 cm^3
• 极化性: 42.678448 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -1.77
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6