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

• ChemBase编号: 742181
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCCc1ccccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C26H33N3O4S/c1-33-22-19-24(31)29-14-13-27(23(30)10-6-5-9-20-7-3-2-4-8-20)12-11-21(29)25(22)26(32)28-15-17-34-18-16-28/h2-4,7-8,19H,5-6,9-18H2,1H3
• InChIKey: GKQWLQMOCZYICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(5-phenylpentanoyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-(5-phenylpentanoyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-(5-phenylpentanoyl)-10-(4-thiomorpholinylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5382553
• LogD (pH = 7.4): 1.5382581
• Log P: 1.5382582
• 摩尔折射率: 137.3425 cm^3
• 极化性: 51.805706 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.34
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6