4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyridin-3-yloxy)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 321030
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(CN(C(=O)COc2cnccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)COc1cccnc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)17-12-21(9-7-18(23)22(17)11-15-5-6-15)19(24)13-25-16-4-3-8-20-10-16/h3-4,8,10,14-15,17H,5-7,9,11-13H2,1-2H3
• InChIKey: RLVXIMVHGRHVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyridin-3-yloxy)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(pyridin-3-yloxy)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(pyridin-3-yloxy)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.564966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91916263
• LogD (pH = 7.4): 0.98391473
• Log P: 0.9848231
• 摩尔折射率: 93.8515 cm^3
• 极化性: 36.863888 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6