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

• ChemBase编号: 313972
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccoc1C)C)OC
• InChI: InChI=1S/C24H31N5O5/c1-15(25-24(30)18-7-11-34-16(18)2)23-27-26-22-6-8-28(9-10-29(22)23)14-17-12-20(32-4)21(33-5)13-19(17)31-3/h7,11-13,15H,6,8-10,14H2,1-5H3,(H,25,30)
• InChIKey: NVCIPJRBWMAVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.41640717
• LogD (pH = 7.4): 1.0390058
• Log P: 1.2300376
• 摩尔折射率: 128.7997 cm^3
• 极化性: 48.060986 Å^3
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.9
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 5