3-(2,3-dihydro-1H-inden-4-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 421990
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C21H25N3O2/c25-21(23-20-8-2-5-17-4-1-7-19(17)20)24(15-18-6-3-13-26-18)14-16-9-11-22-12-10-16/h2,5,8-12,18H,1,3-4,6-7,13-15H2,(H,23,25)
• InChIKey: XCLKZUMMHZLYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-4-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-4-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2,3-dihydro-1H-inden-4-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.467299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1482475
• LogD (pH = 7.4): 3.2562182
• Log P: 3.257838
• 摩尔折射率: 102.9827 cm^3
• 极化性: 38.84534 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5