N-(2-methyl-1-{7-[(3,4,5-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: 512799
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(C(C)C)NC(=O)c2cocc2)cc(c1OC)OC
• InChI: InChI=1S/C25H33N5O5/c1-16(2)22(26-25(31)18-7-11-35-15-18)24-28-27-21-6-8-29(9-10-30(21)24)14-17-12-19(32-3)23(34-5)20(13-17)33-4/h7,11-13,15-16,22H,6,8-10,14H2,1-5H3,(H,26,31)
• InChIKey: PSRYHZJTRHVXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(3,4,5-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-[(3,4,5-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-(3,4,5-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): -0.31220752
• LogD (pH = 7.4): 1.4070083
• Log P: 1.9179715
• 摩尔折射率: 132.6456 cm^3
• 极化性: 49.96933 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: -3.65
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 5