N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 513353
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C27H31N5O3/c1-18(2)25(28-27(33)20-11-15-35-17-20)26-30-29-24-10-12-31(13-14-32(24)26)16-19-8-9-23(34-3)22-7-5-4-6-21(19)22/h4-9,11,15,17-18,25H,10,12-14,16H2,1-3H3,(H,28,33)
• InChIKey: RMYYVMFROHMOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• 别名: N-(1-{7-[(4-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8876743
• LogD (pH = 7.4): 2.6312647
• Log P: 3.2227907
• 摩尔折射率: 136.1694 cm^3
• 极化性: 52.379787 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.51
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5