methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 450810
• 分子式: C23H25N3O7
• 平均质量: 455.4605
• 单一同位素质量: 455.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H25N3O7/c1-15-21(32-12-11-31-15)22(28)25-8-6-17-20(23(29)30-2)18(13-19(27)26(17)10-9-25)33-14-16-5-3-4-7-24-16/h3-5,7,13H,6,8-12,14H2,1-2H3
• InChIKey: NRQRNLMVXIVUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8980385
• LogD (pH = 7.4): -0.890264
• Log P: -0.8901639
• 摩尔折射率: 120.4898 cm^3
• 极化性: 45.032547 Å^3
• 极化表面积: 107.5 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: 8
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.64
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 5