3-(2-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 851565
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)COc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)COc1ccc2c(c1)CCC2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H25N3O4/c24-18-11-21-20(26)23(18)12-19(25)22-8-6-14(7-9-22)13-27-17-5-4-15-2-1-3-16(15)10-17/h4-5,10,14H,1-3,6-9,11-13H2,(H,21,26)
• InChIKey: PJUAJAZTLXAZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.092092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0123458
• LogD (pH = 7.4): 1.0123372
• Log P: 1.0123459
• 摩尔折射率: 99.3264 cm^3
• 极化性: 38.118607 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5