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

• ChemBase编号: 526159
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(cc(c2c1cccc2)CNCC1ON=C(C1)CC)CCC(=O)N
• Canonical SMILES: CCC1=NOC(C1)CNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-2-14-9-15(24-21-14)11-20-10-13-12-22(8-7-18(19)23)17-6-4-3-5-16(13)17/h3-6,12,15,20H,2,7-11H2,1H3,(H2,19,23)
• InChIKey: SABNANHDENNSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2357768
• LogD (pH = 7.4): 0.26882035
• Log P: 1.7829262
• 摩尔折射率: 92.8626 cm^3
• 极化性: 37.371227 Å^3
• 极化表面积: 81.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.99
• 极化表面积: 81.64 Å^2
• 可自由旋转的化学键: 8