1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase编号: 474072
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H27N3OS/c1-16-6-2-3-8-18(16)23-12-5-13-24(15-14-23)21(25)20-10-9-19(26-20)17-7-4-11-22-17/h2-3,6,8-10,17,22H,4-5,7,11-15H2,1H3
• InChIKey: HXDVGBBKTJCLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3623395
• LogD (pH = 7.4): 1.6293515
• Log P: 3.6520934
• 摩尔折射率: 108.5182 cm^3
• 极化性: 40.96814 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3