N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 384110
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H20N6O3S/c1-19-14(16-17-18-19)24-7-2-15-13(21)11-8-12(23-10-11)9-20-3-5-22-6-4-20/h8,10H,2-7,9H2,1H3,(H,15,21)
• InChIKey: IPGHTDLNIMOSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.913258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26646572
• LogD (pH = 7.4): 0.058463432
• Log P: 0.06467362
• 摩尔折射率: 104.0422 cm^3
• 极化性: 34.03401 Å^3
• 极化表面积: 98.31 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: 7
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.67
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7