4-(cyclopropylmethyl)-1-[2-(3,4-difluorophenyl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 736490
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(c(cc2)F)F)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CC1CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O2/c18-14-4-3-13(9-15(14)19)10-17(23)20-6-5-16(22)21(8-7-20)11-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11H2
• InChIKey: XVUNXVRIPLKGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(3,4-difluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(3,4-difluorophenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5012653
• LogD (pH = 7.4): 1.5012654
• Log P: 1.5012654
• 摩尔折射率: 81.7866 cm^3
• 极化性: 30.968233 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4