9-methoxy-10-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 750098
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCC(CC1)c1nccn1C)CCNCC2
• InChI: InChI=1S/C20H27N5O3/c1-23-11-8-22-19(23)14-4-9-24(10-5-14)20(27)18-15-3-6-21-7-12-25(15)17(26)13-16(18)28-2/h8,11,13-14,21H,3-7,9-10,12H2,1-2H3
• InChIKey: ZRCXOYPVUPTROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-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: 1
• LogD (pH = 5.5): -4.113174
• LogD (pH = 7.4): -1.7291992
• Log P: -1.1029158
• 摩尔折射率: 107.98 cm^3
• 极化性: 40.363407 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.33
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3