N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 722180
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H21N3O4S/c23-18(14-11-15(25-13-14)12-22-6-8-24-9-7-22)20-5-10-27-19-21-16-3-1-2-4-17(16)26-19/h1-4,11,13H,5-10,12H2,(H,20,23)
• InChIKey: OLSBJQAJRSXDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.913252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7006879
• LogD (pH = 7.4): 2.0256171
• Log P: 2.0318272
• 摩尔折射率: 103.2307 cm^3
• 极化性: 40.59298 Å^3
• 极化表面积: 80.74 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.84
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 7