4-[(2-chloro-6-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 678713
• 分子式: C22H25ClFN3O2
• 平均质量: 417.9042032
• 单一同位素质量: 417.16193296
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2Cl)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H25ClFN3O2/c23-20-4-1-5-21(24)19(20)13-26-11-18(29-15-16-6-7-16)12-27(22(28)14-26)10-17-3-2-8-25-9-17/h1-5,8-9,16,18H,6-7,10-15H2
• InChIKey: ZRQSZRMQLRADAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.579288
• LogD (pH = 7.4): 2.903028
• Log P: 2.9084265
• 摩尔折射率: 110.4645 cm^3
• 极化性: 42.80353 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -1.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7