4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 341313
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)C2CC2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cc(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C28H32N4O3/c1-19(2)14-31-15-22(35-18-20-6-5-11-29-13-20)16-32(17-27(31)33)28(34)24-12-26(21-9-10-21)30-25-8-4-3-7-23(24)25/h3-8,11-13,19,21-22H,9-10,14-18H2,1-2H3
• InChIKey: NLYXGDLYVKOGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-cyclopropyl-4-quinolinyl)carbonyl]-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433388
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9892337
• LogD (pH = 7.4): 3.049979
• Log P: 3.0508225
• 摩尔折射率: 133.4866 cm^3
• 极化性: 52.774864 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.75
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6