3-(dimethyl-1,2-oxazole-4-carbonyl)-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 588153
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(onc1C)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C26H28N4O5/c1-16-23(17(2)35-27-16)25(32)28-11-9-20-24(21(34-3)14-22(31)30(20)13-12-28)26(33)29-10-8-18-6-4-5-7-19(18)15-29/h4-7,14H,8-13,15H2,1-3H3
• InChIKey: TYMBSIFEASHRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazole-4-carbonyl)-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(dimethyl-1,2-oxazole-4-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32305503
• LogD (pH = 7.4): 0.3230664
• Log P: 0.32306653
• 摩尔折射率: 133.2334 cm^3
• 极化性: 48.54838 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.71
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 2