6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 536358
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(Cc2c3c(ncc2)cccc3)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C25H32N4O3/c1-17(2)11-29-14-21(31-16-23-18(3)27-32-19(23)4)13-28(15-25(29)30)12-20-9-10-26-24-8-6-5-7-22(20)24/h5-10,17,21H,11-16H2,1-4H3
• InChIKey: GRVFCUNFCHUECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-(4-quinolinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2528671
• LogD (pH = 7.4): 2.5695517
• Log P: 2.69621
• 摩尔折射率: 124.5069 cm^3
• 极化性: 48.99154 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.84
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6