3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 318836
• 分子式: C23H29ClN4O2
• 平均质量: 428.95496
• 单一同位素质量: 428.19790387
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCN(CC2)Cc2cccnc2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H29ClN4O2/c1-18-15-27(17-20-13-21(24)4-5-22(20)30-18)8-6-23(29)28-11-9-26(10-12-28)16-19-3-2-7-25-14-19/h2-5,7,13-14,18H,6,8-12,15-17H2,1H3
• InChIKey: ILHPIDLGYNNOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 7-chloro-2-methyl-4-{3-oxo-3-[4-(3-pyridinylmethyl)-1-piperazinyl]propyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6502689
• LogD (pH = 7.4): 1.9211537
• Log P: 2.315392
• 摩尔折射率: 119.2239 cm^3
• 极化性: 46.454273 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.53
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5