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

• ChemBase编号: 528712
• 分子式: C23H26N2O7S
• 平均质量: 474.52674
• 单一同位素质量: 474.14607218
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H26N2O7S/c1-15-21(32-12-11-30-15)22(27)24-7-5-17-20(23(28)29-2)18(14-19(26)25(17)9-8-24)31-10-6-16-4-3-13-33-16/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: YGRMQVHDSXHPHG-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-[2-(thiophen-2-yl)ethoxy]-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-[2-(thiophen-2-yl)ethoxy]-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-(2-thienyl)ethoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44757885
• LogD (pH = 7.4): 0.4475792
• Log P: 0.44757923
• 摩尔折射率: 124.9242 cm^3
• 极化性: 46.378162 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.66
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6