2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 680526
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccncc1C)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-17-6-8-19(9-7-17)21(24(3)4)22(27)26-13-5-12-25(14-15-26)20-10-11-23-16-18(20)2/h6-11,16,21H,5,12-15H2,1-4H3
• InChIKey: RSSDKBTWFKXALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N,N-dimethyl-1-(4-methylphenyl)-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043170277
• LogD (pH = 7.4): 1.6186215
• Log P: 2.8523617
• 摩尔折射率: 111.3857 cm^3
• 极化性: 42.274834 Å^3
• 极化表面积: 39.68 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: 3.35
• LOG S: -4.73
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4