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

• ChemBase编号: 391576
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccoc2C)C)cc(c1)OC
• InChI: InChI=1S/C23H29N5O4/c1-15(24-23(29)20-6-10-32-16(20)2)22-26-25-21-5-7-27(8-9-28(21)22)14-17-11-18(30-3)13-19(12-17)31-4/h6,10-13,15H,5,7-9,14H2,1-4H3,(H,24,29)
• InChIKey: VLAHTJLOEFFASB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8960821
• LogD (pH = 7.4): 0.8364615
• Log P: 1.3877088
• 摩尔折射率: 122.3365 cm^3
• 极化性: 45.520027 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.84
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5