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

• ChemBase编号: 610303
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC)cccc1)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1OCC)CC(C)C
• InChI: InChI=1S/C27H37N5O4/c1-5-35-23-9-7-6-8-20(23)17-31-13-12-25-29-30-26(32(25)15-14-31)22(16-19(2)3)28-27(33)24-11-10-21(36-24)18-34-4/h6-11,19,22H,5,12-18H2,1-4H3,(H,28,33)
• InChIKey: VWOOMKOIUFUFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5202742
• LogD (pH = 7.4): 2.2167568
• Log P: 2.6725159
• 摩尔折射率: 140.4679 cm^3
• 极化性: 52.953075 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.93
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7