1-[4-(difluoromethoxy)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 755262
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCN(CC1)Cc1ccncc1)F
• InChI: InChI=1S/C19H21F2N3O2/c20-19(21)26-17-4-2-16(3-5-17)18(25)24-11-1-10-23(12-13-24)14-15-6-8-22-9-7-15/h2-9,19H,1,10-14H2
• InChIKey: WPCZXYIWXYZWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[4-(difluoromethoxy)benzoyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56584
• LogD (pH = 7.4): 2.1573527
• Log P: 2.4542053
• 摩尔折射率: 94.7731 cm^3
• 极化性: 35.667553 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: 1.42
• LOG S: -1.75
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5