3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 677365
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(cc(c2c1cccc2)CNCCOc1nonc1C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCOc1nonc1C
• InChI: InChI=1S/C17H21N5O3/c1-12-17(21-25-20-12)24-9-7-19-10-13-11-22(8-6-16(18)23)15-5-3-2-4-14(13)15/h2-5,11,19H,6-10H2,1H3,(H2,18,23)
• InChIKey: HPSCJZHHDPZTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]indol-1-yl}propanamide
• 别名: 3-{3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]-1H-indol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.568983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3824055
• LogD (pH = 7.4): -1.0381057
• Log P: 0.72080874
• 摩尔折射率: 93.7232 cm^3
• 极化性: 36.464607 Å^3
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.59
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 9