4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butan-1-one

• ChemBase编号: 531351
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C=CC1)CCC)CN1CCOCC1
• Canonical SMILES: CCCC1C=CCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-5-15-6-3-8-22(15)17(24)7-4-9-23-16(18-19-20-23)14-21-10-12-25-13-11-21/h3,6,15H,2,4-5,7-14H2,1H3
• InChIKey: KCEZJRRRPAWZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)butan-1-one
• 别名: 4-({1-[4-oxo-4-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4839394
• LogD (pH = 7.4): 0.53155595
• Log P: 0.5321981
• 摩尔折射率: 109.5268 cm^3
• 极化性: 36.616127 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8