N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 475339
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1coc(c1)CN1CCOCC1)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-11-24-16(18-12)13(2)19(3)17(21)14-8-15(23-10-14)9-20-4-6-22-7-5-20/h8,10-11,13H,4-7,9H2,1-3H3
• InChIKey: DTTPMGWPDRYBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8810669
• LogD (pH = 7.4): 1.2047731
• Log P: 1.210948
• 摩尔折射率: 93.1713 cm^3
• 极化性: 35.432163 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: 1.03
• LOG S: -2.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5