1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 547651
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H22FN3O2/c1-14-12-16(6-7-21-14)22-8-3-9-23(11-10-22)19(24)15-4-5-18(25-2)17(20)13-15/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: NTDGPSFAHASMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5202295
• LogD (pH = 7.4): 0.7151772
• Log P: 1.9681662
• 摩尔折射率: 95.458 cm^3
• 极化性: 35.432755 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3