3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 442711
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)CC)ccc(c3)OC)C(c2nccs2)CCC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCCC2c2nccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H29N3O3S/c1-3-17-15-24(14-16-13-18(27-2)6-7-20(16)28-17)11-8-21(26)25-10-4-5-19(25)22-23-9-12-29-22/h6-7,9,12-13,17,19H,3-5,8,10-11,14-15H2,1-2H3
• InChIKey: JJNMIPRSAJXCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-ethyl-7-methoxy-4-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]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): 0.3222038
• LogD (pH = 7.4): 2.0872638
• Log P: 2.7964642
• 摩尔折射率: 113.3348 cm^3
• 极化性: 44.274914 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4