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

• ChemBase编号: 577554
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H26N6O3/c1-14(15-5-6-16-17(11-15)28-10-9-27-16)23(2)19(26)13-25-18(20-21-22-25)12-24-7-3-4-8-24/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3
• InChIKey: AKTRFOKUKAHIKA-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-(pyrrolidin-1-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-(pyrrolidin-1-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-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.35042882
• LogD (pH = 7.4): 0.50953764
• Log P: 0.5456459
• 摩尔折射率: 116.6343 cm^3
• 极化性: 39.757298 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -0.58
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6