N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 477050
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1oc(cc1)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H24N6O3/c1-13-3-4-14(25-13)11-20(2)16(23)5-6-22-15(17-18-19-22)12-21-7-9-24-10-8-21/h3-4H,5-12H2,1-2H3
• InChIKey: CMBNVCQTJOLKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.56318164
• LogD (pH = 7.4): -0.5122287
• Log P: -0.51153886
• 摩尔折射率: 105.0316 cm^3
• 极化性: 34.814327 Å^3
• 极化表面积: 89.52 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: 8
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.03
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7