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

• ChemBase编号: 502339
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C23H29N5O3/c1-16-14-20(30-3)17(2)13-18(16)15-27-9-7-22-26-25-21(28(22)11-10-27)6-8-24-23(29)19-5-4-12-31-19/h4-5,12-14H,6-11,15H2,1-3H3,(H,24,29)
• InChIKey: LMSYKYOGOYMSSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4736984
• LogD (pH = 7.4): 1.2866532
• Log P: 1.9609112
• 摩尔折射率: 120.889 cm^3
• 极化性: 44.74854 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: 1.07
• LOG S: -4.8
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6