4-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 661979
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C27H30N4O2/c1-18-23-15-20-6-4-7-21(20)16-24(23)29-27(28-18)30-11-9-19(10-12-30)26(32)31-13-14-33-25-8-3-2-5-22(25)17-31/h2-3,5,8,15-16,19H,4,6-7,9-14,17H2,1H3
• InChIKey: ZGMTTZOZELNYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-1-piperidinyl]-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.289568
• LogD (pH = 7.4): 4.4571157
• Log P: 4.4597454
• 摩尔折射率: 129.7521 cm^3
• 极化性: 50.185226 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -6.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2