2-methoxy-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 535899
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCCN(CC1)c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-15-18(9-10-21-16)22-11-6-12-23(14-13-22)20(24)19(25-2)17-7-4-3-5-8-17/h3-5,7-10,15,19H,6,11-14H2,1-2H3
• InChIKey: DCAXKIVGNDKSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 1-[methoxy(phenyl)acetyl]-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): 0.44333237
• LogD (pH = 7.4): 0.6382796
• Log P: 1.891269
• 摩尔折射率: 98.9192 cm^3
• 极化性: 37.821796 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4