1-cyclohexyl-4-[2-(1H-indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 329285
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C26H31N5O3/c32-25(18-31-24-11-5-4-8-21(24)14-28-31)29-15-23(34-19-20-7-6-12-27-13-20)16-30(26(33)17-29)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2
• InChIKey: FHXZZJTTWLGGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(1H-indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(1H-indazol-1-ylacetyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.412582
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7439485
• LogD (pH = 7.4): 1.8032818
• Log P: 1.8041072
• 摩尔折射率: 138.9041 cm^3
• 极化性: 50.761395 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6