1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 657571
• 分子式: C19H21Cl2N3O
• 平均质量: 378.29554
• 单一同位素质量: 377.10616767
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H21Cl2N3O/c1-14-17(20)11-16(12-18(14)21)19(25)24-8-2-7-23(9-10-24)13-15-3-5-22-6-4-15/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: NSTKYYYJMIVRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5754539
• LogD (pH = 7.4): 3.1381435
• Log P: 3.406629
• 摩尔折射率: 102.9518 cm^3
• 极化性: 39.21245 Å^3
• 极化表面积: 36.44 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: 2.78
• LOG S: -3.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3