(2S)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 467730
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1(nnnc1)[C@H](C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)[C@@H](n1cnnn1)C)c1ccc(s1)C
• InChI: InChI=1S/C19H21N5O3S/c1-12-4-5-17(28-12)14-8-15-10-23(6-7-27-18(15)16(9-14)26-3)19(25)13(2)24-11-20-21-22-24/h4-5,8-9,11,13H,6-7,10H2,1-3H3/t13-/m0/s1
• InChIKey: ACVFWDZMRNTTCA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3477085
• LogD (pH = 7.4): 2.3477087
• Log P: 2.3477087
• 摩尔折射率: 118.3811 cm^3
• 极化性: 41.09467 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.31
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4