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

• ChemBase编号: 608416
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H19F3N2O/c17-13-3-4-14(18)16(19)12(13)10-20-6-5-15(22)21(8-7-20)9-11-1-2-11/h3-4,11H,1-2,5-10H2
• InChIKey: GLYBHEVNZPCBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(2,3,6-trifluorobenzyl)-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): 1.5347679
• LogD (pH = 7.4): 2.2810595
• Log P: 2.3072064
• 摩尔折射率: 77.6225 cm^3
• 极化性: 29.14033 Å^3
• 极化表面积: 23.55 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: 3.08
• LOG S: -0.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4