3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 531065
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n(nc2C)CC)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C27H37N5O4/c1-5-27(20-11-13-30(14-12-20)16-22-18(3)29-32(6-2)19(22)4)25(33)31(26(34)28-27)15-21-17-35-23-9-7-8-10-24(23)36-21/h7-10,20-21H,5-6,11-17H2,1-4H3,(H,28,34)
• InChIKey: QLCXUSOXSWARLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.23734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18440992
• LogD (pH = 7.4): 1.5759647
• Log P: 2.6428
• 摩尔折射率: 147.9169 cm^3
• 极化性: 52.769974 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.44
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5