4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 672196
• 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(c(ccc1F)F)F
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CC1CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-13-3-4-14(19)17(20)12(13)9-16(24)21-6-5-15(23)22(8-7-21)10-11-1-2-11/h3-4,11H,1-2,5-10H2
• InChIKey: QCNHNSIXPYAASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2,3,6-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: 30.755291 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: 2.09
• LOG S: -2.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4