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

• ChemBase编号: 446033
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O4/c25-18(12-24-17(20-21-22-24)11-23-7-9-26-10-8-23)19-6-5-14-13-27-15-3-1-2-4-16(15)28-14/h1-4,14H,5-13H2,(H,19,25)
• InChIKey: IYUJSPMOLXLCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802486
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5368773
• LogD (pH = 7.4): -0.52212
• Log P: -0.52192855
• 摩尔折射率: 112.8643 cm^3
• 极化性: 38.65942 Å^3
• 极化表面积: 103.63 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: 9
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.6
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 7