1-(2-methylphenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane

• ChemBase编号: 758609
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-18-7-2-3-8-20(18)24-13-6-14-25(16-15-24)22(26)21-10-9-19(27-21)17-23-11-4-5-12-23/h2-3,7-10H,4-6,11-17H2,1H3
• InChIKey: QHSKFQJBZBUWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[5-(1-pyrrolidinylmethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41428477
• LogD (pH = 7.4): 2.2888503
• Log P: 2.9103012
• 摩尔折射率: 109.7371 cm^3
• 极化性: 41.0114 Å^3
• 极化表面积: 39.93 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: 2.49
• LOG S: -4.01
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4