1-(pyrimidin-2-yl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane

• ChemBase编号: 703745
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H27N5O3/c30-23(28-11-4-12-29(14-13-28)24-25-9-3-10-26-24)22-16-21(32-27-22)17-31-20-8-7-18-5-1-2-6-19(18)15-20/h3,7-10,15-16H,1-2,4-6,11-14,17H2
• InChIKey: KVJOAQHXSKSSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane
• 别名: 1-(2-pyrimidinyl)-4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5119834
• LogD (pH = 7.4): 3.5141387
• Log P: 3.5141664
• 摩尔折射率: 122.4596 cm^3
• 极化性: 45.1948 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.59
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5