N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 328493
• 分子式: C19H26N6O4
• 平均质量: 402.44754
• 单一同位素质量: 402.20155334
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O4/c1-14(15-3-4-16-17(11-15)29-10-9-28-16)23(2)19(26)13-25-18(20-21-22-25)12-24-5-7-27-8-6-24/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: ARHVXVFCGKMZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.09360053
• LogD (pH = 7.4): -0.07884346
• Log P: -0.07865203
• 摩尔折射率: 118.1678 cm^3
• 极化性: 40.484264 Å^3
• 极化表面积: 94.84 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: 9
• 质子供体: 0
• Log P: 0.63
• LOG S: 0.24
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 6