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

• ChemBase编号: 419483
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-5-24-17(3)15-19(18(24)4)21(25)23-12-8-11-22(13-14-23)20-10-7-6-9-16(20)2/h6-7,9-10,15H,5,8,11-14H2,1-4H3
• InChIKey: AXXBVYUZWOKNRL-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-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5156555
• LogD (pH = 7.4): 3.6405013
• Log P: 3.64235
• 摩尔折射率: 106.0885 cm^3
• 极化性: 38.984543 Å^3
• 极化表面积: 28.48 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: 1
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.23
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3