3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 486095
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H34N4O3/c1-27(2)21-10-8-20(9-11-21)7-6-13-28-16-12-22-25(26(32)29-14-4-5-15-29)23(33-3)19-24(31)30(22)18-17-28/h6-11,19H,4-5,12-18H2,1-3H3/b7-6+
• InChIKey: XVTWJRCHONZCFO-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-9-methoxy-10-(1-pyrrolidinylcarbonyl)-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: 0
• LogD (pH = 5.5): 0.16845922
• LogD (pH = 7.4): 1.5114807
• Log P: 1.6303893
• 摩尔折射率: 136.0871 cm^3
• 极化性: 50.096703 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.77
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4