7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline

• ChemBase编号: 782271
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-18-7-6-16(25-2)12-19(18)22-20(21-15)24-10-5-11-26-17(14-24)13-23-8-3-4-9-23/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: NWTGHQZZOHEPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline
• 别名: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5569266
• LogD (pH = 7.4): 1.2974805
• Log P: 2.5112596
• 摩尔折射率: 103.4 cm^3
• 极化性: 40.643623 Å^3
• 极化表面积: 50.72 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: 0
• Log P: 2.57
• LOG S: -2.99
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4