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

• ChemBase编号: 446239
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)F)Cl)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFN3O2/c1-26-17-11-23(10-15-4-5-16(21)7-18(15)20)13-19(25)24(12-17)9-14-3-2-6-22-8-14/h2-8,17H,9-13H2,1H3
• InChIKey: DHHARBZUBOROHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-6-methoxy-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): 1.7413086
• LogD (pH = 7.4): 2.1210704
• Log P: 2.1278493
• 摩尔折射率: 98.5225 cm^3
• 极化性: 38.020336 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -0.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4