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

• ChemBase编号: 419678
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C22H33N5O3/c1-15(2)22(28)23-10-8-19-24-25-20-9-11-26(12-13-27(19)20)14-17-6-7-18(29-4)16(3)21(17)30-5/h6-7,15H,8-14H2,1-5H3,(H,23,28)
• InChIKey: SNOFHOSOJLYRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)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-(2,4-dimethoxy-3-methylbenzyl)-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

• Acid pKa: 15.428773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4843165
• LogD (pH = 7.4): 1.1959676
• Log P: 1.6189195
• 摩尔折射率: 118.451 cm^3
• 极化性: 44.771072 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.55
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5