1-{4-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 486903
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C1CCN(C(=O)C)CC1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C29H35N3O5/c1-18-14-23(30-28-25(35-4)7-6-24(34-3)27(18)28)20-15-21-17-32(12-13-37-29(21)26(16-20)36-5)22-8-10-31(11-9-22)19(2)33/h6-7,14-16,22H,8-13,17H2,1-5H3
• InChIKey: WHENSTVRVDGFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1952552
• LogD (pH = 7.4): 2.7812734
• Log P: 3.0702848
• 摩尔折射率: 141.9335 cm^3
• 极化性: 57.585964 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.5
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 2