4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase编号: 366629
• 分子式: C24H24N6O2S
• 平均质量: 460.55136
• 单一同位素质量: 460.16814504
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2Cc3c(OC(c4cscc4)C2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H24N6O2S/c31-24(19-7-5-18(6-8-19)13-30-17-26-27-28-30)25-10-11-29-14-20-3-1-2-4-22(20)32-23(15-29)21-9-12-33-16-21/h1-9,12,16-17,23H,10-11,13-15H2,(H,25,31)
• InChIKey: VFWIWJVVUWIULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC传统名: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• 别名: 4-(1H-tetrazol-1-ylmethyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.013996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5766548
• LogD (pH = 7.4): 2.9710052
• Log P: 3.1301048
• 摩尔折射率: 140.6368 cm^3
• 极化性: 48.10548 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.43
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7