9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 411330
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cscc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C25H27N3O3S/c1-31-22-14-23(29)28-12-11-26(15-18-8-13-32-17-18)9-7-21(28)24(22)25(30)27-10-6-19-4-2-3-5-20(19)16-27/h2-5,8,13-14,17H,6-7,9-12,15-16H2,1H3
• InChIKey: VAZRNLZPFUWCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(3-thienylmethyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2823336
• LogD (pH = 7.4): 1.8107606
• Log P: 2.051436
• 摩尔折射率: 128.8269 cm^3
• 极化性: 48.158962 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.7
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3