N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 521209
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-14(2)18-20-10-13-23(18)15(3)19(24)21-9-12-22-11-8-16-6-4-5-7-17(16)22/h4-7,10,13-15H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: KHEOWMMBTPMJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.550485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9001375
• LogD (pH = 7.4): 2.7254543
• Log P: 2.858173
• 摩尔折射率: 96.6762 cm^3
• 极化性: 36.613182 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6