N-(1-{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)oxane-4-carboxamide

• ChemBase编号: 441663
• 分子式: C23H32ClN5O4
• 平均质量: 477.98428
• 单一同位素质量: 477.21428221
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H32ClN5O4/c1-15(25-23(30)16-7-12-33-13-8-16)22-27-26-19-6-9-28(10-11-29(19)22)14-17-4-5-18(31-2)21(32-3)20(17)24/h4-5,15-16H,6-14H2,1-3H3,(H,25,30)
• InChIKey: AACFJIMIXVYVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4613905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.96892005
• LogD (pH = 7.4): 0.73843116
• Log P: 1.218778
• 摩尔折射率: 127.5584 cm^3
• 极化性: 48.60451 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: -0.44
• LOG S: -3.02
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5