N-(1-{7-[2-(4-chlorophenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide

• ChemBase编号: 650911
• 分子式: C23H33ClN6O3
• 平均质量: 476.99952
• 单一同位素质量: 476.23026663
• SMILES: c1(n2c(nn1)CCN(C(=O)COc1ccc(Cl)cc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)COc1ccc(cc1)Cl)NC(=O)CN(C)C)C
• InChI: InChI=1S/C23H33ClN6O3/c1-16(2)13-19(25-21(31)14-28(3)4)23-27-26-20-9-10-29(11-12-30(20)23)22(32)15-33-18-7-5-17(24)6-8-18/h5-8,16,19H,9-15H2,1-4H3,(H,25,31)
• InChIKey: XZEAQXASNMEPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(4-chlorophenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{7-[2-(4-chlorophenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{7-[(4-chlorophenoxy)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.64754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7141698
• LogD (pH = 7.4): 0.9235409
• Log P: 1.2780482
• 摩尔折射率: 128.6046 cm^3
• 极化性: 49.275238 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7