10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 641597
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CC(O)COCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCOCC(C1)O)CCNCC2
• InChI: InChI=1S/C16H23N3O5/c1-23-13-8-14(21)19-5-4-17-3-2-12(19)15(13)16(22)18-6-7-24-10-11(20)9-18/h8,11,17,20H,2-7,9-10H2,1H3
• InChIKey: NHGOPNKMNYQHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 14.078378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7640924
• LogD (pH = 7.4): -3.043374
• Log P: -2.4497242
• 摩尔折射率: 88.9286 cm^3
• 极化性: 33.56986 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.83
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 2