N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 616090
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: s1c(nnc1CCCNC(=O)CN1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H21N5O2S/c17-16-20-19-15(24-16)6-3-7-18-14(22)11-21-8-9-23-13-5-2-1-4-12(13)10-21/h1-2,4-5H,3,6-11H2,(H2,17,20)(H,18,22)
• InChIKey: DRCPOIAEPPQHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.091227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5039042
• LogD (pH = 7.4): 0.39375007
• Log P: 0.43384677
• 摩尔折射率: 94.7973 cm^3
• 极化性: 35.422836 Å^3
• 极化表面积: 93.37 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: 2
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6