N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-N-(thiophen-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 859776
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1cscc1)C
• InChI: InChI=1S/C19H26N2O3S/c1-15(2)10-21(11-16-3-8-25-14-16)19(22)17-9-18(24-13-17)12-20-4-6-23-7-5-20/h3,8-9,13-15H,4-7,10-12H2,1-2H3
• InChIKey: SQEGJRPQZSXINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-N-(thiophen-3-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-N-(thiophen-3-ylmethyl)furan-3-carboxamide
• 别名: N-isobutyl-5-(morpholin-4-ylmethyl)-N-(3-thienylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4737825
• LogD (pH = 7.4): 2.7974246
• Log P: 2.8035994
• 摩尔折射率: 100.4005 cm^3
• 极化性: 38.192368 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7