2-methyl-3-(morpholin-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 357764
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C(CN1CCOCC1)C)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCCN(CC1)CCCc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1-20(19-24-15-17-27-18-16-24)22(26)25-12-6-11-23(13-14-25)10-5-9-21-7-3-2-4-8-21/h2-4,7-8,20H,5-6,9-19H2,1H3
• InChIKey: RSIPRXWYPKYVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(morpholin-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-3-(morpholin-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[2-methyl-3-(4-morpholinyl)propanoyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5916636
• LogD (pH = 7.4): 0.77214766
• Log P: 2.2348433
• 摩尔折射率: 110.9208 cm^3
• 极化性: 43.21944 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7