N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 429374
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)C(c1cncs1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12(15-8-17-11-23-15)18(2)16(20)13-7-14(22-10-13)9-19-3-5-21-6-4-19/h7-8,10-12H,3-6,9H2,1-2H3
• InChIKey: JTSILPJJLDHKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]furan-3-carboxamide
• 别名: N-methyl-5-(4-morpholinylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6567877
• LogD (pH = 7.4): 0.98048604
• Log P: 0.98666155
• 摩尔折射率: 88.9618 cm^3
• 极化性: 33.681053 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5