1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 783722
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: o1c(cc2c1ccc(NC(=O)NCCSCc1oc(cc1)CN(C)C)c2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(o2)C)NCCSCc1ccc(o1)CN(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-10-15-11-16(4-7-19(15)25-14)22-20(24)21-8-9-27-13-18-6-5-17(26-18)12-23(2)3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H2,21,22,24)
• InChIKey: SAXJDZNPGUYUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.309564
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.10586518
• LogD (pH = 7.4): 1.8761551
• Log P: 2.6385727
• 摩尔折射率: 111.238 cm^3
• 极化性: 42.731026 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.04
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8