1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 457242
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H27N3O3/c1-25-10-2-8-22-9-7-14(13-22)12-20-19(24)21-16-4-5-17-15(11-16)3-6-18(17)23/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H2,20,21,24)
• InChIKey: VECSBPMIYLIGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.968193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3086212
• LogD (pH = 7.4): -0.9813764
• Log P: 1.061776
• 摩尔折射率: 99.6403 cm^3
• 极化性: 37.415573 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7