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

• ChemBase编号: 825507
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)NCc2cc(c3nnn[nH]3)ccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H20N6O3/c25-18(15-9-16(27-12-15)11-24-4-6-26-7-5-24)19-10-13-2-1-3-14(8-13)17-20-22-23-21-17/h1-3,8-9,12H,4-7,10-11H2,(H,19,25)(H,20,21,22,23)
• InChIKey: UKFWKEMHUZUXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.923693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34382603
• LogD (pH = 7.4): -0.76340026
• Log P: -0.21480049
• 摩尔折射率: 112.016 cm^3
• 极化性: 37.530693 Å^3
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 6