4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 633272
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(CC(=O)N2CCC(=O)N(CC3CC3)CC2)c(cc(cc1F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H19F3N2O2/c18-12-7-14(19)13(15(20)8-12)9-17(24)21-4-3-16(23)22(6-5-21)10-11-1-2-11/h7-8,11H,1-6,9-10H2
• InChIKey: OPYAXMVVSGDODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2,4,6-trifluorophenyl)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): 1.6439672
• LogD (pH = 7.4): 1.6439673
• Log P: 1.6439673
• 摩尔折射率: 82.003 cm^3
• 极化性: 30.756927 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: 2.16
• LOG S: -2.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4