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

• ChemBase编号: 399055
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C25H33N5O5/c1-16(2)21(26-25(31)18-9-13-35-15-18)24-28-27-20-8-10-29(11-12-30(20)24)14-17-6-7-19(32-3)23(34-5)22(17)33-4/h6-7,9,13,15-16,21H,8,10-12,14H2,1-5H3,(H,26,31)
• InChIKey: DGECIZQHQXOEEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24121891
• LogD (pH = 7.4): 1.7154943
• Log P: 1.9179715
• 摩尔折射率: 132.6456 cm^3
• 极化性: 49.96953 Å^3
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.34
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 5