5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 556740
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)NCc2c3c(sc2)CCCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H24N2O3S/c22-19(20-10-15-13-25-18-4-2-1-3-17(15)18)14-9-16(24-12-14)11-21-5-7-23-8-6-21/h9,12-13H,1-8,10-11H2,(H,20,22)
• InChIKey: MXFMZQRJDIYSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.83083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5893385
• LogD (pH = 7.4): 2.914108
• Log P: 2.9203138
• 摩尔折射率: 99.1799 cm^3
• 极化性: 37.312664 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5