7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 477501
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(ncc(C(=O)N2CCc3c(CC2)ccc(c3)OC)cn1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-26-18-3-2-15-4-6-23(7-5-16(15)12-18)19(25)17-13-21-20(22-14-17)24-8-10-27-11-9-24/h2-3,12-14H,4-11H2,1H3
• InChIKey: HZAIZFOBIQYHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.811359
• LogD (pH = 7.4): 1.8114083
• Log P: 1.8114089
• 摩尔折射率: 104.1836 cm^3
• 极化性: 38.610374 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3