N-(1-{7-[(4-methoxy-3-methylphenyl)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: 423288
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C22H27N5O3/c1-15-13-17(6-7-18(15)29-3)14-26-9-8-20-24-25-21(27(20)11-10-26)16(2)23-22(28)19-5-4-12-30-19/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: IMOONJVQZIJGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-3-methylphenyl)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-(1-{7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{1-[7-(4-methoxy-3-methylbenzyl)-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: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62368613
• LogD (pH = 7.4): 1.1319424
• Log P: 1.7792413
• 摩尔折射率: 115.6423 cm^3
• 极化性: 42.986263 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.19
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5