1-(4-methyl-1,4-diazepan-1-yl)-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}ethan-1-one

• ChemBase编号: 443785
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(c(nc[nH]1)C)CN1C(CC(=O)N2CCN(CCC2)C)COCC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C17H29N5O2/c1-14-16(19-13-18-14)11-22-8-9-24-12-15(22)10-17(23)21-5-3-4-20(2)6-7-21/h13,15H,3-12H2,1-2H3,(H,18,19)
• InChIKey: JATIVCJKPVEYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepan-1-yl)-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}ethan-1-one
• IUPAC传统名: 1-(4-methyl-1,4-diazepan-1-yl)-2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-3-yl}ethanone
• 别名: 1-methyl-4-({4-[(4-methyl-1H-imidazol-5-yl)methyl]-3-morpholinyl}acetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.055368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.928884
• LogD (pH = 7.4): -1.8795786
• Log P: -1.0487046
• 摩尔折射率: 94.0843 cm^3
• 极化性: 36.35229 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.35
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4