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

• ChemBase编号: 385320
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCN(CC1)C)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H37N5O3/c1-28(2)22-9-7-21(8-10-22)6-5-12-30-13-11-23-26(27(34)31-17-14-29(3)15-18-31)24(35-4)20-25(33)32(23)19-16-30/h5-10,20H,11-19H2,1-4H3/b6-5+
• InChIKey: SQADSKWHNJYIEX-AATRIKPKSA-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-(4-methylpiperazine-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-(4-methylpiperazine-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-[(4-methyl-1-piperazinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9363182
• LogD (pH = 7.4): 0.79603404
• Log P: 1.0717115
• 摩尔折射率: 144.5962 cm^3
• 极化性: 53.465538 Å^3
• 极化表面积: 59.57 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.16
• 极化表面积: 61.26 Å^2
• 可自由旋转的化学键: 4