1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase编号: 606736
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12oc(cc1cccc2NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H27N3O3/c1-14-11-16-5-3-6-17(18(16)25-14)21-19(23)20-12-15-7-9-22(13-15)8-4-10-24-2/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3,(H2,20,21,23)
• InChIKey: MWSILDKWIPNJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC传统名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(2-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.580922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8132306
• LogD (pH = 7.4): -0.48596823
• Log P: 1.5571506
• 摩尔折射率: 99.9634 cm^3
• 极化性: 38.707153 Å^3
• 极化表面积: 66.74 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7