1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 759570
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H28N4O/c1-5-24-16(3)13-18(17(24)4)20(25)23-10-6-9-22(11-12-23)19-7-8-21-14-15(19)2/h7-8,13-14H,5-6,9-12H2,1-4H3
• InChIKey: TTYDBTXROIJYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4402117
• LogD (pH = 7.4): 1.5004103
• Log P: 2.4246776
• 摩尔折射率: 103.9316 cm^3
• 极化性: 38.07548 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.39