N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 547263
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H23N3O3S/c22-18(19-5-4-17-20-15-2-1-3-16(15)25-17)13-10-14(24-12-13)11-21-6-8-23-9-7-21/h10,12H,1-9,11H2,(H,19,22)
• InChIKey: SXXWRKGVCUOFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.919041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2062416
• LogD (pH = 7.4): 1.5319705
• Log P: 1.5381912
• 摩尔折射率: 96.2841 cm^3
• 极化性: 36.471092 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6