2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 382317
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(CN3C(CC(=O)N4CCN(CCC4)C)COCC3)cccc1non2
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C19H27N5O3/c1-22-6-3-7-23(9-8-22)18(25)12-16-14-26-11-10-24(16)13-15-4-2-5-17-19(15)21-27-20-17/h2,4-5,16H,3,6-14H2,1H3
• InChIKey: CNJISFUMOOIMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 4-({3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6415732
• LogD (pH = 7.4): -0.52227986
• Log P: 0.36841676
• 摩尔折射率: 102.7373 cm^3
• 极化性: 40.409233 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4