6-ethoxy-2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 720710
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(C(=O)c3occc3)CCC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C27H33N5O4/c1-3-35-21-9-10-23-22(17-21)19(2)28-27(29-23)32-11-4-7-20(18-32)25(33)30-12-6-13-31(15-14-30)26(34)24-8-5-16-36-24/h5,8-10,16-17,20H,3-4,6-7,11-15,18H2,1-2H3
• InChIKey: ADVUKHIVDRLMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-(3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.413983
• LogD (pH = 7.4): 2.4596071
• Log P: 2.4602215
• 摩尔折射率: 137.07 cm^3
• 极化性: 52.621708 Å^3
• 极化表面积: 92.01 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 3