3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 716946
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(oc(c(c1)C)C)CN1CC(CNC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-10-18(24-15(14)2)13-22-9-8-16(12-22)11-20-19(23)21-17-6-4-3-5-7-17/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: AKMKFNNEWSTBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.588277
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.28955463
• LogD (pH = 7.4): 1.435605
• Log P: 2.6831841
• 摩尔折射率: 97.2581 cm^3
• 极化性: 36.331852 Å^3
• 极化表面积: 57.51 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: 2
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5