2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 522062
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H26N6O3/c1-12-4-5-15(26-12)6-7-18-17(24)11-23-16(19-20-21-23)10-22-8-13(2)25-14(3)9-22/h4-5,13-14H,6-11H2,1-3H3,(H,18,24)/t13-,14+
• InChIKey: QTPIQQWRCXABAH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.830638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13930476
• LogD (pH = 7.4): -0.07992991
• Log P: -0.079117894
• 摩尔折射率: 109.1385 cm^3
• 极化性: 36.64501 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: 0.89
• LOG S: -2.6
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7