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

• ChemBase编号: 549523
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)C1COCC1
• InChI: InChI=1S/C24H35N5O4/c1-16(2)22(25-24(30)18-8-12-33-15-18)23-27-26-21-7-9-28(10-11-29(21)23)14-17-5-6-19(31-3)20(13-17)32-4/h5-6,13,16,18,22H,7-12,14-15H2,1-4H3,(H,25,30)
• InChIKey: BUFMTOITERSITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728999
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.105944
• LogD (pH = 7.4): 0.6344601
• Log P: 1.2135674
• 摩尔折射率: 126.9942 cm^3
• 极化性: 48.508297 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.76
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5