N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 724823
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CCOCC3)cc2)scnc1
• Canonical SMILES: O=C(c1scnc1)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C18H23N3O3S/c22-18(17-12-19-14-25-17)20-6-1-9-24-16-4-2-15(3-5-16)13-21-7-10-23-11-8-21/h2-5,12,14H,1,6-11,13H2,(H,20,22)
• InChIKey: IBFAEZGHWKBSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide
• 别名: N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.629792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.030174078
• LogD (pH = 7.4): 1.1847193
• Log P: 1.2657
• 摩尔折射率: 98.0604 cm^3
• 极化性: 37.473095 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.73
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8