2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 612844
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: N1(CC(=O)N2CCC(C(N3CCCC3)C)CC2)Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CC(=O)N2CCC(CC2)C(N2CCCC2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H34ClN3O2/c1-17-14-25(15-20-13-21(24)5-6-22(20)29-17)16-23(28)27-11-7-19(8-12-27)18(2)26-9-3-4-10-26/h5-6,13,17-19H,3-4,7-12,14-16H2,1-2H3
• InChIKey: PAVVRHKDIDMNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 7-chloro-2-methyl-4-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.124728
• LogD (pH = 7.4): 0.0623168
• Log P: 3.0342383
• 摩尔折射率: 118.2476 cm^3
• 极化性: 46.239708 Å^3
• 极化表面积: 36.02 Å^2