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

• ChemBase编号: 785971
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O3/c25-18(12-24-17(20-21-22-24)11-23-9-3-4-10-23)19-8-7-14-13-26-15-5-1-2-6-16(15)27-14/h1-2,5-6,14H,3-4,7-13H2,(H,19,25)
• InChIKey: XRNCSWUAFAFVGN-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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.867157
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7937114
• LogD (pH = 7.4): 0.06626053
• Log P: 0.10236936
• 摩尔折射率: 111.3308 cm^3
• 极化性: 37.929375 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 1.38
• LOG S: -2.35
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7