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

• ChemBase编号: 518218
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C24H29N5O3/c1-17(25-24(30)19-7-5-9-21(15-19)32-3)23-27-26-22-10-11-28(12-13-29(22)23)16-18-6-4-8-20(14-18)31-2/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,25,30)
• InChIKey: AWRQAAITSNCDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33993056
• LogD (pH = 7.4): 1.4132704
• Log P: 2.0479019
• 摩尔折射率: 124.6734 cm^3
• 极化性: 46.8489 Å^3
• 极化表面积: 81.51 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: 1.71
• LOG S: -4.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5