4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 664271
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2Cc3c(OCC2)cccc3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CCOc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c1-2-25-14-19-22-17-8-10-21-9-7-16(17)20(23-19)24-11-12-26-18-6-4-3-5-15(18)13-24/h3-6,21H,2,7-14H2,1H3
• InChIKey: HBPZROQYRRAGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5106182
• LogD (pH = 7.4): 0.69412476
• Log P: 2.7657506
• 摩尔折射率: 103.1324 cm^3
• 极化性: 38.957546 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4