N-(1,4-dioxan-2-ylmethyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 396722
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCC1OCCOC1
• InChI: InChI=1S/C21H26N2O4S/c1-15-2-3-19-17(8-15)10-23(11-20(27-19)16-4-7-28-14-16)12-21(24)22-9-18-13-25-5-6-26-18/h2-4,7-8,14,18,20H,5-6,9-13H2,1H3,(H,22,24)
• InChIKey: JZXZWMHOAUDOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.144359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.340835
• LogD (pH = 7.4): 2.304471
• Log P: 2.3525577
• 摩尔折射率: 108.1164 cm^3
• 极化性: 42.10579 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.99
• LOG S: -3.58
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5