3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 352035
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCN2c3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-9-4-12-25(20)18-7-3-6-17(15-18)23-21(27)22-11-14-24-13-10-16-5-1-2-8-19(16)24/h1-3,5-8,15H,4,9-14H2,(H2,22,23,27)
• InChIKey: KGJKCXOGFXSFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.278369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.372246
• LogD (pH = 7.4): 2.3794265
• Log P: 2.3795195
• 摩尔折射率: 107.1958 cm^3
• 极化性: 39.627804 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5