4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 445699
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: N1(C(=O)CCN(Cc2c(c(F)ccc2)F)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C19H26F2N2O/c1-13(2)17-12-22(11-15-4-3-5-16(20)19(15)21)9-8-18(24)23(17)10-14-6-7-14/h3-5,13-14,17H,6-12H2,1-2H3
• InChIKey: ZNTFDUFKAYLQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(2,3-difluorobenzyl)-3-isopropyl-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): 1.9705577
• LogD (pH = 7.4): 3.326379
• Log P: 3.4685745
• 摩尔折射率: 90.8205 cm^3
• 极化性: 34.874756 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5