4-[(1-methyl-1H-indol-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 537206
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-17-12(8-11-4-2-3-5-13(11)17)9-18-6-7-20-14(10-18)15(16)19/h2-5,8,14H,6-7,9-10H2,1H3,(H2,16,19)
• InChIKey: BLUVRKWEBYVPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-indol-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(1-methylindol-2-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(1-methyl-1H-indol-2-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.887744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48779035
• LogD (pH = 7.4): 0.72621393
• Log P: 0.8215783
• 摩尔折射率: 77.188 cm^3
• 极化性: 31.038359 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.77
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 3