5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 392323
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N(Cc2occc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C23H32N4O2/c1-25(18-21-9-5-16-29-21)22-11-10-19(17-24-22)23(28)27-13-6-12-26(14-15-27)20-7-3-2-4-8-20/h5,9-11,16-17,20H,2-4,6-8,12-15,18H2,1H3
• InChIKey: WCZILUBMDZWKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-(2-furylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.010652279
• LogD (pH = 7.4): 1.6236223
• Log P: 3.2471368
• 摩尔折射率: 116.4482 cm^3
• 极化性: 43.866528 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.98
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5