1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 396138
• 分子式: C22H27N5O5
• 平均质量: 441.48028
• 单一同位素质量: 441.20121899
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H27N5O5/c1-16-21(31-8-7-30-16)22(29)27-13-19(32-15-17-3-5-23-6-4-17)12-26(20(28)14-27)11-18-9-24-25(2)10-18/h3-6,9-10,19H,7-8,11-15H2,1-2H3
• InChIKey: DQVDEHINVBKFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.384785
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.294959
• LogD (pH = 7.4): -1.1919829
• Log P: -1.1904508
• 摩尔折射率: 128.6212 cm^3
• 极化性: 44.40363 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.45
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6