1-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 858274
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)21-19(23)20-10-15-8-9-22(11-15)12-18-14(3)16-6-4-5-7-17(16)24-18/h4-7,13,15H,8-12H2,1-3H3,(H2,20,21,23)
• InChIKey: AIAFUHQLSWKVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.992285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0102044
• LogD (pH = 7.4): 0.50810236
• Log P: 2.2583153
• 摩尔折射率: 96.0451 cm^3
• 极化性: 38.031105 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: 2.64
• LOG S: -3.86
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5