5-[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

• ChemBase编号: 864649
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCc2c(CC1)ccc(c2)OC)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-8-22-18(24)16(20-19(22)25)12-17(23)21-9-6-13-4-5-15(26-2)11-14(13)7-10-21/h4-5,11,16H,3,6-10,12H2,1-2H3,(H,20,25)
• InChIKey: CHWBNFKIOHDUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• 别名: 5-[2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.50994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1154989
• LogD (pH = 7.4): 1.115466
• Log P: 1.1154994
• 摩尔折射率: 96.5007 cm^3
• 极化性: 37.14906 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5