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

• ChemBase编号: 734249
• 分子式: C21H30ClN5O3
• 平均质量: 435.9476
• 单一同位素质量: 435.20371753
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C21H30ClN5O3/c1-14(2)21(28)23-9-7-17-24-25-18-8-10-26(11-12-27(17)18)13-15-5-6-16(29-3)20(30-4)19(15)22/h5-6,14H,7-13H2,1-4H3,(H,23,28)
• InChIKey: KUYMMHVNRHDHBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.2040108
• Log P: 1.7095429
• 摩尔折射率: 118.2146 cm^3
• 极化性: 44.9326 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.391868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51333416

Provided by Chembridge

• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1