6-methoxy-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 414941
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(Cc2cccnc2)C(=O)CN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C18H23N3O5/c1-13-17(26-7-6-25-13)18(23)21-11-15(24-2)10-20(16(22)12-21)9-14-4-3-5-19-8-14/h3-5,8,15H,6-7,9-12H2,1-2H3
• InChIKey: CSUZQNIQGLDFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-methoxy-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385283
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4150565
• LogD (pH = 7.4): -1.3437936
• Log P: -1.342784
• 摩尔折射率: 95.1052 cm^3
• 极化性: 36.238354 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -0.11
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 3