3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase编号: 852239
• 分子式: C20H22ClN3O4
• 平均质量: 403.85938
• 单一同位素质量: 403.12988388
• SMILES: C(C(=O)N1Cc2c(OCC1)ccc(c2)Cl)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C20H22ClN3O4/c21-16-1-2-18-15(9-16)12-24(6-8-28-18)19(25)10-17-20(26)22-4-5-23(17)11-14-3-7-27-13-14/h1-3,7,9,13,17H,4-6,8,10-12H2,(H,22,26)
• InChIKey: SRGXBWOMSCUAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.938137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8089645
• LogD (pH = 7.4): 1.3316131
• Log P: 1.3447634
• 摩尔折射率: 104.0051 cm^3
• 极化性: 40.286842 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4